Molecule SMILES: OCC(O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.21167, 1.37563, 0.9672
Dipole moment mu (Debye): 1.6524
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1220.1137
Zero-point vibrational energy (Hartree): 0.14636
Internal energy at 0 K (Hartree): -476.195307
Internal energy at 298.15 K (Hartree): -476.185979
Enthalpy at 298.15 K (Hartree): -476.185035
Free energy at 298.15 K (Hartree): -476.229565
Heat capacity at 298.15 K (cal/mol K): 34.197
Atomization energy at 0 K (kcal/mol): -1682.5976125281
Atomization energy at 298.15 K (kcal/mol): -1692.741295513
Atomization enthalpy at 298.15 K (kcal/mol): -1702.8172075261
Atomization free energy at 298.15 K (kcal/mol): -1560.705244296