Molecule SMILES: COCC1CCN=CO1
Rotational constants A, B, C (GHz): 4.39735, 0.87566, 0.75928
Dipole moment mu (Debye): 2.6152
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1509.5945
Zero-point vibrational energy (Hartree): 0.171728
Internal energy at 0 K (Hartree): -440.28828
Internal energy at 298.15 K (Hartree): -440.279263
Enthalpy at 298.15 K (Hartree): -440.278318
Free energy at 298.15 K (Hartree): -440.322778
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1877.2722396341
Atomization energy at 298.15 K (kcal/mol): -1889.3888109151
Atomization enthalpy at 298.15 K (kcal/mol): -1900.650087429
Atomization free energy at 298.15 K (kcal/mol): -1742.4155354621