Molecule SMILES: CNC(=O)C12CCC1O2
Rotational constants A, B, C (GHz): 3.80723, 1.11908, 0.94473
Dipole moment mu (Debye): 2.3114
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1270.732
Zero-point vibrational energy (Hartree): 0.147058
Internal energy at 0 K (Hartree): -439.082668
Internal energy at 298.15 K (Hartree): -439.073766
Enthalpy at 298.15 K (Hartree): -439.072822
Free energy at 298.15 K (Hartree): -439.116878
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1748.5914790401
Atomization energy at 298.15 K (kcal/mol): -1759.003108368
Atomization enthalpy at 298.15 K (kcal/mol): -1769.079020381
Atomization free energy at 298.15 K (kcal/mol): -1626.925014048