Molecule SMILES: CCC1(CN=CO1)OC
Rotational constants A, B, C (GHz): 2.30914, 1.52571, 1.23182
Dipole moment mu (Debye): 0.8243
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1128.8867
Zero-point vibrational energy (Hartree): 0.17025
Internal energy at 0 K (Hartree): -440.302926
Internal energy at 298.15 K (Hartree): -440.293648
Enthalpy at 298.15 K (Hartree): -440.292704
Free energy at 298.15 K (Hartree): -440.336994
Heat capacity at 298.15 K (cal/mol K): 34.056
Atomization energy at 0 K (kcal/mol): -1886.4627364481
Atomization energy at 298.15 K (kcal/mol): -1898.4155278801
Atomization enthalpy at 298.15 K (kcal/mol): -1909.6774319031
Atomization free energy at 298.15 K (kcal/mol): -1751.336203406