Molecule SMILES: CCCC12CC1CC2O
Rotational constants A, B, C (GHz): 2.87626, 1.01273, 0.87227
Dipole moment mu (Debye): 1.2985
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1463.6146
Zero-point vibrational energy (Hartree): 0.205088
Internal energy at 0 K (Hartree): -388.268791
Internal energy at 298.15 K (Hartree): -388.259009
Enthalpy at 298.15 K (Hartree): -388.258065
Free energy at 298.15 K (Hartree): -388.303658
Heat capacity at 298.15 K (cal/mol K): 36.981
Atomization energy at 0 K (kcal/mol): -2149.9801209261
Atomization energy at 298.15 K (kcal/mol): -2164.2835610721
Atomization enthalpy at 298.15 K (kcal/mol): -2177.32445311
Atomization free energy at 298.15 K (kcal/mol): -1995.8626555081