Molecule SMILES: N=COCC12CC1OC2
Rotational constants A, B, C (GHz): 4.27399, 0.86806, 0.83638
Dipole moment mu (Debye): 3.2368
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1402.9051
Zero-point vibrational energy (Hartree): 0.146975
Internal energy at 0 K (Hartree): -439.026449
Internal energy at 298.15 K (Hartree): -439.017858
Enthalpy at 298.15 K (Hartree): -439.016914
Free energy at 298.15 K (Hartree): -439.061131
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1713.3135505691
Atomization energy at 298.15 K (kcal/mol): -1723.920335196
Atomization enthalpy at 298.15 K (kcal/mol): -1733.996247209
Atomization free energy at 298.15 K (kcal/mol): -1591.943269825