Molecule SMILES: CC(C)C12CC1OC2C
Rotational constants A, B, C (GHz): 2.5053, 1.33396, 1.04215
Dipole moment mu (Debye): 1.8072
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1273.4308
Zero-point vibrational energy (Hartree): 0.203929
Internal energy at 0 K (Hartree): -388.260686
Internal energy at 298.15 K (Hartree): -388.250887
Enthalpy at 298.15 K (Hartree): -388.249942
Free energy at 298.15 K (Hartree): -388.295133
Heat capacity at 298.15 K (cal/mol K): 37.476
Atomization energy at 0 K (kcal/mol): -2144.8941604811
Atomization energy at 298.15 K (kcal/mol): -2159.1869329741
Atomization enthalpy at 298.15 K (kcal/mol): -2172.227197503
Atomization free energy at 298.15 K (kcal/mol): -1990.5131412831