Molecule SMILES: OCC1C(O)C1NC=O
Rotational constants A, B, C (GHz): 2.97917, 0.95203, 0.85318
Dipole moment mu (Debye): 4.0885
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1377.764
Zero-point vibrational energy (Hartree): 0.14691
Internal energy at 0 K (Hartree): -476.212642
Internal energy at 298.15 K (Hartree): -476.203117
Enthalpy at 298.15 K (Hartree): -476.202173
Free energy at 298.15 K (Hartree): -476.24802
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1693.4754810431
Atomization energy at 298.15 K (kcal/mol): -1703.495544755
Atomization enthalpy at 298.15 K (kcal/mol): -1713.571456768
Atomization free energy at 298.15 K (kcal/mol): -1572.285922891