Molecule SMILES: CCCN=COC1CC1
Rotational constants A, B, C (GHz): 4.70049, 0.58816, 0.54377
Dipole moment mu (Debye): 2.8157
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 2109.4112
Zero-point vibrational energy (Hartree): 0.192143
Internal energy at 0 K (Hartree): -404.328373
Internal energy at 298.15 K (Hartree): -404.317985
Enthalpy at 298.15 K (Hartree): -404.317041
Free energy at 298.15 K (Hartree): -404.365332
Heat capacity at 298.15 K (cal/mol K): 36.89
Atomization energy at 0 K (kcal/mol): -2038.76419082
Atomization energy at 298.15 K (kcal/mol): -2051.7981802591
Atomization enthalpy at 298.15 K (kcal/mol): -2064.246076292
Atomization free energy at 298.15 K (kcal/mol): -1892.336848197