Molecule SMILES: CCC12OC(C=C1)C2C
Rotational constants A, B, C (GHz): 2.69195, 1.42302, 1.25253
Dipole moment mu (Debye): 1.6785
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1142.4138
Zero-point vibrational energy (Hartree): 0.181755
Internal energy at 0 K (Hartree): -387.054272
Internal energy at 298.15 K (Hartree): -387.045575
Enthalpy at 298.15 K (Hartree): -387.04463
Free energy at 298.15 K (Hartree): -387.087297
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -2015.7101376691
Atomization energy at 298.15 K (kcal/mol): -2028.917319592
Atomization enthalpy at 298.15 K (kcal/mol): -2040.771592111
Atomization free energy at 298.15 K (kcal/mol): -1873.807762445