Molecule SMILES: CC1C2COC1(C)C2C
Rotational constants A, B, C (GHz): 2.07254, 1.61426, 1.47705
Dipole moment mu (Debye): 1.5101
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1113.8136
Zero-point vibrational energy (Hartree): 0.205516
Internal energy at 0 K (Hartree): -388.285108
Internal energy at 298.15 K (Hartree): -388.275912
Enthalpy at 298.15 K (Hartree): -388.274967
Free energy at 298.15 K (Hartree): -388.318138
Heat capacity at 298.15 K (cal/mol K): 36.225
Atomization energy at 0 K (kcal/mol): -2160.219185279
Atomization energy at 298.15 K (kcal/mol): -2174.8903456991
Atomization enthalpy at 298.15 K (kcal/mol): -2187.930610228
Atomization free energy at 298.15 K (kcal/mol): -2004.948985828