Molecule SMILES: COC(=O)C1(CNC1)O
Rotational constants A, B, C (GHz): 3.11028, 1.19426, 1.03436
Dipole moment mu (Debye): 2.3611
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1211.6211
Zero-point vibrational energy (Hartree): 0.146317
Internal energy at 0 K (Hartree): -476.218518
Internal energy at 298.15 K (Hartree): -476.209037
Enthalpy at 298.15 K (Hartree): -476.208093
Free energy at 298.15 K (Hartree): -476.253637
Heat capacity at 298.15 K (cal/mol K): 33.669
Atomization energy at 0 K (kcal/mol): -1697.1627239271
Atomization energy at 298.15 K (kcal/mol): -1707.210398035
Atomization enthalpy at 298.15 K (kcal/mol): -1717.286310048
Atomization free energy at 298.15 K (kcal/mol): -1575.8106409441