Molecule SMILES: CC1CC2CC2NC1=O
Rotational constants A, B, C (GHz): 2.83187, 1.47486, 1.06295
Dipole moment mu (Debye): 3.597
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1159.5863
Zero-point vibrational energy (Hartree): 0.173137
Internal energy at 0 K (Hartree): -403.189473
Internal energy at 298.15 K (Hartree): -403.181224
Enthalpy at 298.15 K (Hartree): -403.18028
Free energy at 298.15 K (Hartree): -403.222231
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -1951.9458106341
Atomization energy at 298.15 K (kcal/mol): -1964.5449363361
Atomization enthalpy at 298.15 K (kcal/mol): -1975.806840359
Atomization free energy at 298.15 K (kcal/mol): -1816.2532644741