Molecule SMILES: O=CNCC1OCC=C1
Rotational constants A, B, C (GHz): 5.12429, 0.81111, 0.73014
Dipole moment mu (Debye): 4.0702
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1510.8671
Zero-point vibrational energy (Hartree): 0.148196
Internal energy at 0 K (Hartree): -439.111939
Internal energy at 298.15 K (Hartree): -439.103252
Enthalpy at 298.15 K (Hartree): -439.102307
Free energy at 298.15 K (Hartree): -439.146844
Heat capacity at 298.15 K (cal/mol K): 30.938
Atomization energy at 0 K (kcal/mol): -1766.959294979
Atomization energy at 298.15 K (kcal/mol): -1777.505838742
Atomization enthalpy at 298.15 K (kcal/mol): -1787.581123246
Atomization free energy at 298.15 K (kcal/mol): -1645.728948742