Molecule SMILES: CCCC12CC1C(O)C2
Rotational constants A, B, C (GHz): 4.6508, 0.76979, 0.73385
Dipole moment mu (Debye): 1.4413
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1653.8159
Zero-point vibrational energy (Hartree): 0.205054
Internal energy at 0 K (Hartree): -388.268371
Internal energy at 298.15 K (Hartree): -388.258594
Enthalpy at 298.15 K (Hartree): -388.25765
Free energy at 298.15 K (Hartree): -388.303261
Heat capacity at 298.15 K (cal/mol K): 36.966
Atomization energy at 0 K (kcal/mol): -2149.7165671461
Atomization energy at 298.15 K (kcal/mol): -2164.0231448371
Atomization enthalpy at 298.15 K (kcal/mol): -2177.064036875
Atomization free energy at 298.15 K (kcal/mol): -1995.6135344351