Molecule SMILES: CCCC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.40545, 0.90148, 0.88406
Dipole moment mu (Debye): 1.812
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 1482.7849
Zero-point vibrational energy (Hartree): 0.206678
Internal energy at 0 K (Hartree): -388.295971
Internal energy at 298.15 K (Hartree): -388.286918
Enthalpy at 298.15 K (Hartree): -388.285974
Free energy at 298.15 K (Hartree): -388.330142
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -2167.0358155461
Atomization energy at 298.15 K (kcal/mol): -2181.7967097531
Atomization enthalpy at 298.15 K (kcal/mol): -2194.837601791
Atomization free energy at 298.15 K (kcal/mol): -2012.4816038641