Molecule SMILES: CCN=C1OCC11CO1
Rotational constants A, B, C (GHz): 3.3357, 0.99418, 0.84416
Dipole moment mu (Debye): 2.2078
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1414.6537
Zero-point vibrational energy (Hartree): 0.146215
Internal energy at 0 K (Hartree): -439.05122
Internal energy at 298.15 K (Hartree): -439.042267
Enthalpy at 298.15 K (Hartree): -439.041323
Free energy at 298.15 K (Hartree): -439.086152
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1728.857576008
Atomization energy at 298.15 K (kcal/mol): -1739.237202377
Atomization enthalpy at 298.15 K (kcal/mol): -1749.31311439
Atomization free energy at 298.15 K (kcal/mol): -1607.644172514