Molecule SMILES: COC(C)C1CC=CC1
Rotational constants A, B, C (GHz): 2.85903, 1.07725, 0.95534
Dipole moment mu (Debye): 1.2398
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1377.7398
Zero-point vibrational energy (Hartree): 0.205318
Internal energy at 0 K (Hartree): -388.297966
Internal energy at 298.15 K (Hartree): -388.288165
Enthalpy at 298.15 K (Hartree): -388.287221
Free energy at 298.15 K (Hartree): -388.333078
Heat capacity at 298.15 K (cal/mol K): 36.308
Atomization energy at 0 K (kcal/mol): -2168.287696001
Atomization energy at 298.15 K (kcal/mol): -2182.579213476
Atomization enthalpy at 298.15 K (kcal/mol): -2195.620105514
Atomization free energy at 298.15 K (kcal/mol): -2014.3239702881