Molecule SMILES: CCC1C=C(C)CC1O
Rotational constants A, B, C (GHz): 2.37583, 1.1712, 0.88262
Dipole moment mu (Debye): 1.5806
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1433.7712
Zero-point vibrational energy (Hartree): 0.205066
Internal energy at 0 K (Hartree): -388.315139
Internal energy at 298.15 K (Hartree): -388.305196
Enthalpy at 298.15 K (Hartree): -388.304252
Free energy at 298.15 K (Hartree): -388.349797
Heat capacity at 298.15 K (cal/mol K): 37.662
Atomization energy at 0 K (kcal/mol): -2179.0639080581
Atomization energy at 298.15 K (kcal/mol): -2193.2663192551
Atomization enthalpy at 298.15 K (kcal/mol): -2206.307211293
Atomization free energy at 298.15 K (kcal/mol): -2024.8152932591