Molecule SMILES: OCCC(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.80277, 0.88291, 0.73068
Dipole moment mu (Debye): 2.2059
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1559.5578
Zero-point vibrational energy (Hartree): 0.168899
Internal energy at 0 K (Hartree): -440.249908
Internal energy at 298.15 K (Hartree): -440.239736
Enthalpy at 298.15 K (Hartree): -440.238791
Free energy at 298.15 K (Hartree): -440.286379
Heat capacity at 298.15 K (cal/mol K): 35.518
Atomization energy at 0 K (kcal/mol): -1853.1934642861
Atomization energy at 298.15 K (kcal/mol): -1864.585262672
Atomization enthalpy at 298.15 K (kcal/mol): -1875.846539186
Atomization free energy at 298.15 K (kcal/mol): -1719.5748353711