Molecule SMILES: CC(C)C1C2CC1OC2
Rotational constants A, B, C (GHz): 3.10949, 1.16174, 1.04944
Dipole moment mu (Debye): 1.7403
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1282.3888
Zero-point vibrational energy (Hartree): 0.206644
Internal energy at 0 K (Hartree): -388.272425
Internal energy at 298.15 K (Hartree): -388.263686
Enthalpy at 298.15 K (Hartree): -388.262742
Free energy at 298.15 K (Hartree): -388.30582
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -2152.2604886321
Atomization energy at 298.15 K (kcal/mol): -2167.2184206651
Atomization enthalpy at 298.15 K (kcal/mol): -2180.259312703
Atomization free energy at 298.15 K (kcal/mol): -1997.2193299661