Molecule SMILES: CCCC1C(C)C1O
Rotational constants A, B, C (GHz): 3.40317, 1.09498, 1.00865
Dipole moment mu (Debye): 1.304
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1309.8811
Zero-point vibrational energy (Hartree): 0.198709
Internal energy at 0 K (Hartree): -350.195553
Internal energy at 298.15 K (Hartree): -350.18561
Enthalpy at 298.15 K (Hartree): -350.184666
Free energy at 298.15 K (Hartree): -350.230545
Heat capacity at 298.15 K (cal/mol K): 35.939
Atomization energy at 0 K (kcal/mol): -2007.8706677321
Atomization energy at 298.15 K (kcal/mol): -2021.1838986761
Atomization enthalpy at 298.15 K (kcal/mol): -2033.632422218
Atomization free energy at 298.15 K (kcal/mol): -1862.9587593441