Molecule SMILES: Cc1c[nH]nc1C=O
Rotational constants A, B, C (GHz): 3.2852, 1.9314, 1.22556
Dipole moment mu (Debye): 5.4834
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 926.2465
Zero-point vibrational energy (Hartree): 0.108178
Internal energy at 0 K (Hartree): -378.755809
Internal energy at 298.15 K (Hartree): -378.748469
Enthalpy at 298.15 K (Hartree): -378.747525
Free energy at 298.15 K (Hartree): -378.787764
Heat capacity at 298.15 K (cal/mol K): 25.991
Atomization energy at 0 K (kcal/mol): -1435.74686709
Atomization energy at 298.15 K (kcal/mol): -1443.583826991
Atomization enthalpy at 298.15 K (kcal/mol): -1451.288382493
Atomization free energy at 298.15 K (kcal/mol): -1341.796847119