Molecule SMILES: CN=COCC1OC1C
Rotational constants A, B, C (GHz): 3.74521, 0.72981, 0.67658
Dipole moment mu (Debye): 3.7211
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1742.4054
Zero-point vibrational energy (Hartree): 0.16801
Internal energy at 0 K (Hartree): -440.25735
Internal energy at 298.15 K (Hartree): -440.247083
Enthalpy at 298.15 K (Hartree): -440.246139
Free energy at 298.15 K (Hartree): -440.293947
Heat capacity at 298.15 K (cal/mol K): 35.672
Atomization energy at 0 K (kcal/mol): -1857.863386264
Atomization energy at 298.15 K (kcal/mol): -1869.195571295
Atomization enthalpy at 298.15 K (kcal/mol): -1880.457475318
Atomization free energy at 298.15 K (kcal/mol): -1724.323823483