Molecule SMILES: OCC1NC(CO)C1=O
Rotational constants A, B, C (GHz): 2.1865, 1.28506, 1.03937
Dipole moment mu (Debye): 3.778
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1215.9578
Zero-point vibrational energy (Hartree): 0.146901
Internal energy at 0 K (Hartree): -476.201815
Internal energy at 298.15 K (Hartree): -476.192563
Enthalpy at 298.15 K (Hartree): -476.191619
Free energy at 298.15 K (Hartree): -476.236602
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -1686.6814411001
Atomization energy at 298.15 K (kcal/mol): -1696.8728147691
Atomization enthalpy at 298.15 K (kcal/mol): -1706.948726782
Atomization free energy at 298.15 K (kcal/mol): -1565.121025129