Molecule SMILES: COC(=O)C1(N)CC1O
Rotational constants A, B, C (GHz): 2.65929, 1.29316, 1.00647
Dipole moment mu (Debye): 3.2806
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1215.3052
Zero-point vibrational energy (Hartree): 0.146293
Internal energy at 0 K (Hartree): -476.231631
Internal energy at 298.15 K (Hartree): -476.222107
Enthalpy at 298.15 K (Hartree): -476.221163
Free energy at 298.15 K (Hartree): -476.265975
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -1705.391249444
Atomization energy at 298.15 K (kcal/mol): -1715.411940665
Atomization enthalpy at 298.15 K (kcal/mol): -1725.487852678
Atomization free energy at 298.15 K (kcal/mol): -1583.5528469861