Molecule SMILES: CN1CC(=O)C2OCC12
Rotational constants A, B, C (GHz): 2.14881, 1.94426, 1.22036
Dipole moment mu (Debye): 3.435
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1042.983
Zero-point vibrational energy (Hartree): 0.148089
Internal energy at 0 K (Hartree): -439.064215
Internal energy at 298.15 K (Hartree): -439.056236
Enthalpy at 298.15 K (Hartree): -439.055292
Free energy at 298.15 K (Hartree): -439.097094
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1737.012055463
Atomization energy at 298.15 K (kcal/mol): -1748.002875598
Atomization enthalpy at 298.15 K (kcal/mol): -1758.078787611
Atomization free energy at 298.15 K (kcal/mol): -1614.510375992