Molecule SMILES: Cc1c(nn[nH]1)C(=O)C
Rotational constants A, B, C (GHz): 2.63592, 1.53737, 0.98282
Dipole moment mu (Debye): 3.3726
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1154.6137
Zero-point vibrational energy (Hartree): 0.123918
Internal energy at 0 K (Hartree): -434.103556
Internal energy at 298.15 K (Hartree): -434.094769
Enthalpy at 298.15 K (Hartree): -434.093825
Free energy at 298.15 K (Hartree): -434.137848
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1601.1663971071
Atomization energy at 298.15 K (kcal/mol): -1609.8724569731
Atomization enthalpy at 298.15 K (kcal/mol): -1618.762376976
Atomization free energy at 298.15 K (kcal/mol): -1492.5621594591