Molecule SMILES: CC(O)C1CCC(=N)O1
Rotational constants A, B, C (GHz): 2.94655, 1.14169, 1.0063
Dipole moment mu (Debye): 2.5371
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1271.5545
Zero-point vibrational energy (Hartree): 0.171352
Internal energy at 0 K (Hartree): -440.317193
Internal energy at 298.15 K (Hartree): -440.308177
Enthalpy at 298.15 K (Hartree): -440.307233
Free energy at 298.15 K (Hartree): -440.351136
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -1895.4154073511
Atomization energy at 298.15 K (kcal/mol): -1907.532606141
Atomization enthalpy at 298.15 K (kcal/mol): -1918.794510164
Atomization free energy at 298.15 K (kcal/mol): -1760.2104356841