Molecule SMILES: CN1C=CCOCC1=O
Rotational constants A, B, C (GHz): 2.6162, 1.59227, 1.05056
Dipole moment mu (Debye): 3.4289
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1132.8444
Zero-point vibrational energy (Hartree): 0.148732
Internal energy at 0 K (Hartree): -439.10974
Internal energy at 298.15 K (Hartree): -439.101295
Enthalpy at 298.15 K (Hartree): -439.100351
Free energy at 298.15 K (Hartree): -439.143124
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1765.579402688
Atomization energy at 298.15 K (kcal/mol): -1776.277803629
Atomization enthalpy at 298.15 K (kcal/mol): -1786.353715642
Atomization free energy at 298.15 K (kcal/mol): -1643.394615262