Molecule SMILES: CC1(C)COC2CC12O
Rotational constants A, B, C (GHz): 2.06215, 1.82551, 1.43677
Dipole moment mu (Debye): 2.2674
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1045.599
Zero-point vibrational energy (Hartree): 0.181345
Internal energy at 0 K (Hartree): -424.21396
Internal energy at 298.15 K (Hartree): -424.204954
Enthalpy at 298.15 K (Hartree): -424.20401
Free energy at 298.15 K (Hartree): -424.246641
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -1979.2399420981
Atomization energy at 298.15 K (kcal/mol): -1992.252596231
Atomization enthalpy at 298.15 K (kcal/mol): -2004.107496259
Atomization free energy at 298.15 K (kcal/mol): -1836.865680106