Molecule SMILES: OCC(O)C1CN1C=O
Rotational constants A, B, C (GHz): 2.91755, 1.04752, 0.93123
Dipole moment mu (Debye): 5.0316
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1295.0173
Zero-point vibrational energy (Hartree): 0.145906
Internal energy at 0 K (Hartree): -476.200516
Internal energy at 298.15 K (Hartree): -476.191027
Enthalpy at 298.15 K (Hartree): -476.190083
Free energy at 298.15 K (Hartree): -476.23525
Heat capacity at 298.15 K (cal/mol K): 33.988
Atomization energy at 0 K (kcal/mol): -1685.8663069091
Atomization energy at 298.15 K (kcal/mol): -1695.9089609451
Atomization enthalpy at 298.15 K (kcal/mol): -1705.984872958
Atomization free energy at 298.15 K (kcal/mol): -1564.272632961