Molecule SMILES: COC1CC(C)C1
Rotational constants A, B, C (GHz): 7.02721, 1.42119, 1.31443
Dipole moment mu (Debye): 1.0893
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 983.4652
Zero-point vibrational energy (Hartree): 0.170887
Internal energy at 0 K (Hartree): -310.904876
Internal energy at 298.15 K (Hartree): -310.896892
Enthalpy at 298.15 K (Hartree): -310.895948
Free energy at 298.15 K (Hartree): -310.937038
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1729.658905001
Atomization energy at 298.15 K (kcal/mol): -1741.535140335
Atomization enthalpy at 298.15 K (kcal/mol): -1752.205303371
Atomization free energy at 298.15 K (kcal/mol): -1605.46922632