Molecule SMILES: NC(=O)C1CC2CC2C1
Rotational constants A, B, C (GHz): 3.00745, 1.30482, 1.20355
Dipole moment mu (Debye): 3.4666
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1125.61
Zero-point vibrational energy (Hartree): 0.173135
Internal energy at 0 K (Hartree): -403.187888
Internal energy at 298.15 K (Hartree): -403.179426
Enthalpy at 298.15 K (Hartree): -403.178482
Free energy at 298.15 K (Hartree): -403.221317
Heat capacity at 298.15 K (cal/mol K): 32.75
Atomization energy at 0 K (kcal/mol): -1950.951208869
Atomization energy at 298.15 K (kcal/mol): -1963.416675154
Atomization enthalpy at 298.15 K (kcal/mol): -1974.678579177
Atomization free energy at 298.15 K (kcal/mol): -1815.679721248