Molecule SMILES: CCCC1CC2CC2O1
Rotational constants A, B, C (GHz): 4.38344, 0.82525, 0.77002
Dipole moment mu (Debye): 1.3113
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1601.7427
Zero-point vibrational energy (Hartree): 0.206231
Internal energy at 0 K (Hartree): -388.289071
Internal energy at 298.15 K (Hartree): -388.279897
Enthalpy at 298.15 K (Hartree): -388.278953
Free energy at 298.15 K (Hartree): -388.323612
Heat capacity at 298.15 K (cal/mol K): 34.909
Atomization energy at 0 K (kcal/mol): -2162.706003446
Atomization energy at 298.15 K (kcal/mol): -2177.3909690641
Atomization enthalpy at 298.15 K (kcal/mol): -2190.431861102
Atomization free energy at 298.15 K (kcal/mol): -2008.3839700941