Molecule SMILES: CC1(C)C2COCOC12
Rotational constants A, B, C (GHz): 2.92275, 1.36252, 1.27734
Dipole moment mu (Debye): 1.7427
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1118.9279
Zero-point vibrational energy (Hartree): 0.183186
Internal energy at 0 K (Hartree): -424.216224
Internal energy at 298.15 K (Hartree): -424.207621
Enthalpy at 298.15 K (Hartree): -424.206676
Free energy at 298.15 K (Hartree): -424.248851
Heat capacity at 298.15 K (cal/mol K): 33.585
Atomization energy at 0 K (kcal/mol): -1980.6606224741
Atomization energy at 298.15 K (kcal/mol): -1993.9261627341
Atomization enthalpy at 298.15 K (kcal/mol): -2005.7804352531
Atomization free energy at 298.15 K (kcal/mol): -1838.2524749961