Molecule SMILES: CCCC1CC(C)(O)C1
Rotational constants A, B, C (GHz): 4.08632, 0.67688, 0.66969
Dipole moment mu (Debye): 1.3554
Isotropic polarizability alpha (Bohr^3): 90.07
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1860.2242
Zero-point vibrational energy (Hartree): 0.227044
Internal energy at 0 K (Hartree): -389.496691
Internal energy at 298.15 K (Hartree): -389.485986
Enthalpy at 298.15 K (Hartree): -389.485042
Free energy at 298.15 K (Hartree): -389.532538
Heat capacity at 298.15 K (cal/mol K): 40.43
Atomization energy at 0 K (kcal/mol): -2292.6468021121
Atomization energy at 298.15 K (kcal/mol): -2308.1481569391
Atomization enthalpy at 298.15 K (kcal/mol): -2322.375040987
Atomization free energy at 298.15 K (kcal/mol): -2125.7733337421