Molecule SMILES: NC(=O)C12CC1CO2
Rotational constants A, B, C (GHz): 3.89449, 1.88419, 1.45055
Dipole moment mu (Debye): 2.6624
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 853.0435
Zero-point vibrational energy (Hartree): 0.118966
Internal energy at 0 K (Hartree): -399.791497
Internal energy at 298.15 K (Hartree): -399.784114
Enthalpy at 298.15 K (Hartree): -399.78317
Free energy at 298.15 K (Hartree): -399.823163
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1470.069726863
Atomization energy at 298.15 K (kcal/mol): -1478.768256621
Atomization enthalpy at 298.15 K (kcal/mol): -1487.065808128
Atomization free energy at 298.15 K (kcal/mol): -1369.304959152