Molecule SMILES: CC12CC1OC(C)(C)O2
Rotational constants A, B, C (GHz): 2.79128, 1.46749, 1.29127
Dipole moment mu (Debye): 1.0412
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1111.3565
Zero-point vibrational energy (Hartree): 0.179677
Internal energy at 0 K (Hartree): -424.228377
Internal energy at 298.15 K (Hartree): -424.219099
Enthalpy at 298.15 K (Hartree): -424.218155
Free energy at 298.15 K (Hartree): -424.261675
Heat capacity at 298.15 K (cal/mol K): 36.128
Atomization energy at 0 K (kcal/mol): -1988.2867393511
Atomization energy at 298.15 K (kcal/mol): -2001.1287110361
Atomization enthalpy at 298.15 K (kcal/mol): -2012.9836110641
Atomization free energy at 298.15 K (kcal/mol): -1846.2996504121