Molecule SMILES: CC1CCC=C1NC=O
Rotational constants A, B, C (GHz): 2.90626, 1.15454, 0.89972
Dipole moment mu (Debye): 3.6115
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1328.7375
Zero-point vibrational energy (Hartree): 0.171902
Internal energy at 0 K (Hartree): -403.199012
Internal energy at 298.15 K (Hartree): -403.189994
Enthalpy at 298.15 K (Hartree): -403.18905
Free energy at 298.15 K (Hartree): -403.233158
Heat capacity at 298.15 K (cal/mol K): 33.452
Atomization energy at 0 K (kcal/mol): -1957.931618985
Atomization energy at 298.15 K (kcal/mol): -1970.0481902661
Atomization enthalpy at 298.15 K (kcal/mol): -1981.310094289
Atomization free energy at 298.15 K (kcal/mol): -1823.1100553171