Molecule SMILES: CC1=CC2NC2(C1)C=O
Rotational constants A, B, C (GHz): 4.28556, 1.09984, 0.97542
Dipole moment mu (Debye): 2.8616
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1232.1057
Zero-point vibrational energy (Hartree): 0.147519
Internal energy at 0 K (Hartree): -401.953807
Internal energy at 298.15 K (Hartree): -401.945601
Enthalpy at 298.15 K (Hartree): -401.944657
Free energy at 298.15 K (Hartree): -401.986406
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1804.405894554
Atomization energy at 298.15 K (kcal/mol): -1815.2548976551
Atomization enthalpy at 298.15 K (kcal/mol): -1825.330809668
Atomization free energy at 298.15 K (kcal/mol): -1681.984536235