Molecule SMILES: CC1CC1(O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.4012, 1.20471, 1.14716
Dipole moment mu (Debye): 1.231
Isotropic polarizability alpha (Bohr^3): 88.59
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1305.0991
Zero-point vibrational energy (Hartree): 0.225416
Internal energy at 0 K (Hartree): -389.489275
Internal energy at 298.15 K (Hartree): -389.478145
Enthalpy at 298.15 K (Hartree): -389.4772
Free energy at 298.15 K (Hartree): -389.524446
Heat capacity at 298.15 K (cal/mol K): 43.033
Atomization energy at 0 K (kcal/mol): -2287.9931953681
Atomization energy at 298.15 K (kcal/mol): -2303.22785887
Atomization enthalpy at 298.15 K (kcal/mol): -2317.454115409
Atomization free energy at 298.15 K (kcal/mol): -2120.6955309141