Molecule SMILES: CC1CC=CC1NC=O
Rotational constants A, B, C (GHz): 2.86905, 1.22399, 0.96333
Dipole moment mu (Debye): 3.7127
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1257.9562
Zero-point vibrational energy (Hartree): 0.171825
Internal energy at 0 K (Hartree): -403.191922
Internal energy at 298.15 K (Hartree): -403.182951
Enthalpy at 298.15 K (Hartree): -403.182007
Free energy at 298.15 K (Hartree): -403.226212
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -1953.482580175
Atomization energy at 298.15 K (kcal/mol): -1965.6286443791
Atomization enthalpy at 298.15 K (kcal/mol): -1976.890548402
Atomization free energy at 298.15 K (kcal/mol): -1818.7513778031