Molecule SMILES: N=C1OCCC=C1C=O
Rotational constants A, B, C (GHz): 2.63007, 1.47507, 0.97296
Dipole moment mu (Debye): 4.4122
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1156.0676
Zero-point vibrational energy (Hartree): 0.125228
Internal energy at 0 K (Hartree): -437.919631
Internal energy at 298.15 K (Hartree): -437.91174
Enthalpy at 298.15 K (Hartree): -437.910796
Free energy at 298.15 K (Hartree): -437.952406
Heat capacity at 298.15 K (cal/mol K): 29.12
Atomization energy at 0 K (kcal/mol): -1646.626914121
Atomization energy at 298.15 K (kcal/mol): -1655.8958495601
Atomization enthalpy at 298.15 K (kcal/mol): -1664.785769563
Atomization free energy at 298.15 K (kcal/mol): -1537.430935486