Molecule SMILES: CC1C2(C)COC12CO
Rotational constants A, B, C (GHz): 1.96692, 1.41764, 1.31075
Dipole moment mu (Debye): 1.2815
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1174.2115
Zero-point vibrational energy (Hartree): 0.180558
Internal energy at 0 K (Hartree): -424.185884
Internal energy at 298.15 K (Hartree): -424.175997
Enthalpy at 298.15 K (Hartree): -424.175053
Free energy at 298.15 K (Hartree): -424.22045
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -1961.6219994141
Atomization energy at 298.15 K (kcal/mol): -1974.0818181181
Atomization enthalpy at 298.15 K (kcal/mol): -1985.936718146
Atomization free energy at 298.15 K (kcal/mol): -1820.4305918871