Molecule SMILES: COC(=O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.59357, 1.13269, 1.013
Dipole moment mu (Debye): 2.1063
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1225.0623
Zero-point vibrational energy (Hartree): 0.147475
Internal energy at 0 K (Hartree): -439.065131
Internal energy at 298.15 K (Hartree): -439.056456
Enthalpy at 298.15 K (Hartree): -439.055512
Free energy at 298.15 K (Hartree): -439.099682
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1737.5868537071
Atomization energy at 298.15 K (kcal/mol): -1748.1409275781
Atomization enthalpy at 298.15 K (kcal/mol): -1758.216839591
Atomization free energy at 298.15 K (kcal/mol): -1616.134369284