Molecule SMILES: CC1CC2CC12CCO
Rotational constants A, B, C (GHz): 2.80172, 0.99588, 0.8539
Dipole moment mu (Debye): 1.1688
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1459.5839
Zero-point vibrational energy (Hartree): 0.205104
Internal energy at 0 K (Hartree): -388.262504
Internal energy at 298.15 K (Hartree): -388.252664
Enthalpy at 298.15 K (Hartree): -388.25172
Free energy at 298.15 K (Hartree): -388.297414
Heat capacity at 298.15 K (cal/mol K): 37.021
Atomization energy at 0 K (kcal/mol): -2146.034971843
Atomization energy at 298.15 K (kcal/mol): -2160.3020164671
Atomization enthalpy at 298.15 K (kcal/mol): -2173.342908505
Atomization free energy at 298.15 K (kcal/mol): -1991.9444893121