Molecule SMILES: COC12CC1(C)C(C)C2
Rotational constants A, B, C (GHz): 2.61414, 1.25111, 1.06466
Dipole moment mu (Debye): 0.7591
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1291.3805
Zero-point vibrational energy (Hartree): 0.203793
Internal energy at 0 K (Hartree): -388.262601
Internal energy at 298.15 K (Hartree): -388.252573
Enthalpy at 298.15 K (Hartree): -388.251629
Free energy at 298.15 K (Hartree): -388.297151
Heat capacity at 298.15 K (cal/mol K): 37.752
Atomization energy at 0 K (kcal/mol): -2146.0958402161
Atomization energy at 298.15 K (kcal/mol): -2160.2449131481
Atomization enthalpy at 298.15 K (kcal/mol): -2173.285805186
Atomization free energy at 298.15 K (kcal/mol): -1991.7794544451