Molecule SMILES: CN1CC(=O)C11CC1O
Rotational constants A, B, C (GHz): 2.22775, 1.64085, 1.11593
Dipole moment mu (Debye): 2.5512
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1115.6487
Zero-point vibrational energy (Hartree): 0.145196
Internal energy at 0 K (Hartree): -439.047097
Internal energy at 298.15 K (Hartree): -439.038056
Enthalpy at 298.15 K (Hartree): -439.037112
Free energy at 298.15 K (Hartree): -439.08075
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -1726.2703564011
Atomization energy at 298.15 K (kcal/mol): -1736.594761978
Atomization enthalpy at 298.15 K (kcal/mol): -1746.670673991
Atomization free energy at 298.15 K (kcal/mol): -1604.254368896