Molecule SMILES: CC12CC1OCC2(C)O
Rotational constants A, B, C (GHz): 2.06612, 1.83448, 1.41815
Dipole moment mu (Debye): 2.6267
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1051.2935
Zero-point vibrational energy (Hartree): 0.181244
Internal energy at 0 K (Hartree): -424.218451
Internal energy at 298.15 K (Hartree): -424.209349
Enthalpy at 298.15 K (Hartree): -424.208405
Free energy at 298.15 K (Hartree): -424.251301
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -1982.0580850171
Atomization energy at 298.15 K (kcal/mol): -1995.010498286
Atomization enthalpy at 298.15 K (kcal/mol): -2006.8653983141
Atomization free energy at 298.15 K (kcal/mol): -1839.789872046