Molecule SMILES: CC1C=CC2(NC12)C=O
Rotational constants A, B, C (GHz): 3.93675, 1.18594, 1.02517
Dipole moment mu (Debye): 2.8912
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1183.0411
Zero-point vibrational energy (Hartree): 0.14763
Internal energy at 0 K (Hartree): -401.944255
Internal energy at 298.15 K (Hartree): -401.936124
Enthalpy at 298.15 K (Hartree): -401.93518
Free energy at 298.15 K (Hartree): -401.97687
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1798.411928586
Atomization energy at 298.15 K (kcal/mol): -1809.3079948621
Atomization enthalpy at 298.15 K (kcal/mol): -1819.383906875
Atomization free energy at 298.15 K (kcal/mol): -1676.0006104111