Molecule SMILES: Cc1c(n[nH]c1C=O)C
Rotational constants A, B, C (GHz): 3.22345, 1.23474, 0.90274
Dipole moment mu (Debye): 2.701
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1255.8894
Zero-point vibrational energy (Hartree): 0.135737
Internal energy at 0 K (Hartree): -418.060461
Internal energy at 298.15 K (Hartree): -418.051353
Enthalpy at 298.15 K (Hartree): -418.050409
Free energy at 298.15 K (Hartree): -418.09485
Heat capacity at 298.15 K (cal/mol K): 31.954
Atomization energy at 0 K (kcal/mol): -1722.728068096
Atomization energy at 298.15 K (kcal/mol): -1732.121877826
Atomization enthalpy at 298.15 K (kcal/mol): -1741.604793834
Atomization free energy at 298.15 K (kcal/mol): -1607.807324854