Molecule SMILES: CC1C=CC2NC12CO
Rotational constants A, B, C (GHz): 2.54526, 1.54211, 1.17041
Dipole moment mu (Debye): 2.8427
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1115.5311
Zero-point vibrational energy (Hartree): 0.171232
Internal energy at 0 K (Hartree): -403.125272
Internal energy at 298.15 K (Hartree): -403.116507
Enthalpy at 298.15 K (Hartree): -403.115563
Free energy at 298.15 K (Hartree): -403.15851
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1911.659105325
Atomization energy at 298.15 K (kcal/mol): -1923.9344363831
Atomization enthalpy at 298.15 K (kcal/mol): -1935.196340406
Atomization free energy at 298.15 K (kcal/mol): -1776.267763485