Molecule SMILES: CCCC1CC(O)C=C1
Rotational constants A, B, C (GHz): 4.45748, 0.70634, 0.65971
Dipole moment mu (Debye): 1.7562
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1790.7636
Zero-point vibrational energy (Hartree): 0.205714
Internal energy at 0 K (Hartree): -388.307783
Internal energy at 298.15 K (Hartree): -388.297929
Enthalpy at 298.15 K (Hartree): -388.296985
Free energy at 298.15 K (Hartree): -388.343239
Heat capacity at 298.15 K (cal/mol K): 36.805
Atomization energy at 0 K (kcal/mol): -2174.447951854
Atomization energy at 298.15 K (kcal/mol): -2188.7062113521
Atomization enthalpy at 298.15 K (kcal/mol): -2201.74710339
Atomization free energy at 298.15 K (kcal/mol): -2020.7000892371