Molecule SMILES: Cc1c[nH]nc1CC=O
Rotational constants A, B, C (GHz): 2.90742, 1.2309, 0.94737
Dipole moment mu (Debye): 3.5707
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1221.9579
Zero-point vibrational energy (Hartree): 0.135968
Internal energy at 0 K (Hartree): -418.04624
Internal energy at 298.15 K (Hartree): -418.037334
Enthalpy at 298.15 K (Hartree): -418.03639
Free energy at 298.15 K (Hartree): -418.081168
Heat capacity at 298.15 K (cal/mol K): 31.281
Atomization energy at 0 K (kcal/mol): -1713.804262607
Atomization energy at 298.15 K (kcal/mol): -1723.324829155
Atomization enthalpy at 298.15 K (kcal/mol): -1732.807745163
Atomization free energy at 298.15 K (kcal/mol): -1599.221746716