Molecule SMILES: OCC(NC=O)C1CO1
Rotational constants A, B, C (GHz): 2.02626, 1.33218, 0.95079
Dipole moment mu (Debye): 2.218
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1260.1524
Zero-point vibrational energy (Hartree): 0.146629
Internal energy at 0 K (Hartree): -476.213283
Internal energy at 298.15 K (Hartree): -476.203854
Enthalpy at 298.15 K (Hartree): -476.202909
Free energy at 298.15 K (Hartree): -476.248541
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -1693.877714312
Atomization energy at 298.15 K (kcal/mol): -1703.958018888
Atomization enthalpy at 298.15 K (kcal/mol): -1714.033303392
Atomization free energy at 298.15 K (kcal/mol): -1572.61285508