Molecule SMILES: CC1CCC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.3871, 1.31857, 1.16959
Dipole moment mu (Debye): 1.349
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1259.8965
Zero-point vibrational energy (Hartree): 0.228383
Internal energy at 0 K (Hartree): -389.516668
Internal energy at 298.15 K (Hartree): -389.506379
Enthalpy at 298.15 K (Hartree): -389.505435
Free energy at 298.15 K (Hartree): -389.551287
Heat capacity at 298.15 K (cal/mol K): 40.08
Atomization energy at 0 K (kcal/mol): -2305.182549405
Atomization energy at 298.15 K (kcal/mol): -2320.9449479761
Atomization enthalpy at 298.15 K (kcal/mol): -2335.171832024
Atomization free energy at 298.15 K (kcal/mol): -2137.5384999831