Molecule SMILES: Cc1c(nn[nH]1)CC=O
Rotational constants A, B, C (GHz): 2.98189, 1.25632, 0.95845
Dipole moment mu (Debye): 3.1011
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1187.9504
Zero-point vibrational energy (Hartree): 0.124104
Internal energy at 0 K (Hartree): -434.084604
Internal energy at 298.15 K (Hartree): -434.075922
Enthalpy at 298.15 K (Hartree): -434.074978
Free energy at 298.15 K (Hartree): -434.119185
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1589.2738465391
Atomization energy at 298.15 K (kcal/mol): -1598.04579485
Atomization enthalpy at 298.15 K (kcal/mol): -1606.935714853
Atomization free energy at 298.15 K (kcal/mol): -1480.8509589921