Molecule SMILES: C1CC1C1(CC1)C1CO1
Rotational constants A, B, C (GHz): 2.64218, 1.35945, 1.04907
Dipole moment mu (Debye): 1.6693
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3449
Electronic spatial extent r2 (Bohr^2): 1215.7134
Zero-point vibrational energy (Hartree): 0.182174
Internal energy at 0 K (Hartree): -387.034621
Internal energy at 298.15 K (Hartree): -387.025802
Enthalpy at 298.15 K (Hartree): -387.024857
Free energy at 298.15 K (Hartree): -387.0691
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -2003.3789583101
Atomization energy at 298.15 K (kcal/mol): -2016.5095841351
Atomization enthalpy at 298.15 K (kcal/mol): -2028.363856654
Atomization free energy at 298.15 K (kcal/mol): -1862.3889811721