Molecule SMILES: CC(C)C1C2CCOC12
Rotational constants A, B, C (GHz): 2.71735, 1.23862, 1.1017
Dipole moment mu (Debye): 1.397
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1260.4363
Zero-point vibrational energy (Hartree): 0.206265
Internal energy at 0 K (Hartree): -388.284966
Internal energy at 298.15 K (Hartree): -388.275727
Enthalpy at 298.15 K (Hartree): -388.274783
Free energy at 298.15 K (Hartree): -388.319159
Heat capacity at 298.15 K (cal/mol K): 35.256
Atomization energy at 0 K (kcal/mol): -2160.1300790011
Atomization energy at 298.15 K (kcal/mol): -2174.7742565341
Atomization enthalpy at 298.15 K (kcal/mol): -2187.815148572
Atomization free energy at 298.15 K (kcal/mol): -2005.5896725171