Molecule SMILES: CC1(C)CCC2CC2O1
Rotational constants A, B, C (GHz): 2.714, 1.43481, 1.27949
Dipole moment mu (Debye): 1.3206
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1141.0338
Zero-point vibrational energy (Hartree): 0.20604
Internal energy at 0 K (Hartree): -388.294477
Internal energy at 298.15 K (Hartree): -388.28559
Enthalpy at 298.15 K (Hartree): -388.284646
Free energy at 298.15 K (Hartree): -388.327231
Heat capacity at 298.15 K (cal/mol K): 35.89
Atomization energy at 0 K (kcal/mol): -2166.0983171
Atomization energy at 298.15 K (kcal/mol): -2180.9633778011
Atomization enthalpy at 298.15 K (kcal/mol): -2194.004269839
Atomization free energy at 298.15 K (kcal/mol): -2010.6549251651