Molecule SMILES: COC(=O)C1(N)CC1C
Rotational constants A, B, C (GHz): 2.56602, 1.24895, 1.00727
Dipole moment mu (Debye): 1.7984
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1275.2166
Zero-point vibrational energy (Hartree): 0.169547
Internal energy at 0 K (Hartree): -440.305238
Internal energy at 298.15 K (Hartree): -440.295114
Enthalpy at 298.15 K (Hartree): -440.29417
Free energy at 298.15 K (Hartree): -440.340275
Heat capacity at 298.15 K (cal/mol K): 36.752
Atomization energy at 0 K (kcal/mol): -1887.913537256
Atomization energy at 298.15 K (kcal/mol): -1899.335456074
Atomization enthalpy at 298.15 K (kcal/mol): -1910.597360097
Atomization free energy at 298.15 K (kcal/mol): -1753.3950604351