Molecule SMILES: CCC12COC1C(C)C2
Rotational constants A, B, C (GHz): 3.02786, 1.19577, 1.01848
Dipole moment mu (Debye): 1.8129
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1302.8914
Zero-point vibrational energy (Hartree): 0.205353
Internal energy at 0 K (Hartree): -388.268652
Internal energy at 298.15 K (Hartree): -388.259266
Enthalpy at 298.15 K (Hartree): -388.258322
Free energy at 298.15 K (Hartree): -388.302766
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -2149.892897175
Atomization energy at 298.15 K (kcal/mol): -2164.4448308851
Atomization enthalpy at 298.15 K (kcal/mol): -2177.485722923
Atomization free energy at 298.15 K (kcal/mol): -1995.3029174801