Molecule SMILES: CC1OC2C3CC3CC12
Rotational constants A, B, C (GHz): 2.76893, 1.56426, 1.43812
Dipole moment mu (Debye): 1.7062
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1036.8896
Zero-point vibrational energy (Hartree): 0.18494
Internal energy at 0 K (Hartree): -387.076181
Internal energy at 298.15 K (Hartree): -387.068603
Enthalpy at 298.15 K (Hartree): -387.067659
Free energy at 298.15 K (Hartree): -387.107986
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -2029.4582323501
Atomization energy at 298.15 K (kcal/mol): -2043.367596844
Atomization enthalpy at 298.15 K (kcal/mol): -2055.222496872
Atomization free energy at 298.15 K (kcal/mol): -1886.790296146