Molecule SMILES: COC1CC1CC(C)C
Rotational constants A, B, C (GHz): 3.35641, 0.7463, 0.67084
Dipole moment mu (Debye): 1.0815
Isotropic polarizability alpha (Bohr^3): 90.67
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1823.9748
Zero-point vibrational energy (Hartree): 0.226662
Internal energy at 0 K (Hartree): -389.47444
Internal energy at 298.15 K (Hartree): -389.463388
Enthalpy at 298.15 K (Hartree): -389.462444
Free energy at 298.15 K (Hartree): -389.511201
Heat capacity at 298.15 K (cal/mol K): 40.346
Atomization energy at 0 K (kcal/mol): -2278.6840993531
Atomization energy at 298.15 K (kcal/mol): -2293.9677085571
Atomization enthalpy at 298.15 K (kcal/mol): -2308.194592605
Atomization free energy at 298.15 K (kcal/mol): -2112.3841742091