Molecule SMILES: CN1CC(=O)C1(C)CO
Rotational constants A, B, C (GHz): 2.23348, 1.47824, 1.13439
Dipole moment mu (Debye): 2.9787
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1167.6046
Zero-point vibrational energy (Hartree): 0.16835
Internal energy at 0 K (Hartree): -440.273155
Internal energy at 298.15 K (Hartree): -440.263308
Enthalpy at 298.15 K (Hartree): -440.262364
Free energy at 298.15 K (Hartree): -440.307457
Heat capacity at 298.15 K (cal/mol K): 36.299
Atomization energy at 0 K (kcal/mol): -1867.781166009
Atomization energy at 298.15 K (kcal/mol): -1879.37690482
Atomization enthalpy at 298.15 K (kcal/mol): -1890.638808843
Atomization free energy at 298.15 K (kcal/mol): -1732.801470073