Molecule SMILES: CC(C)C1COCC1C
Rotational constants A, B, C (GHz): 2.09663, 1.37873, 1.132
Dipole moment mu (Debye): 1.6621
Isotropic polarizability alpha (Bohr^3): 87.56
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1279.2006
Zero-point vibrational energy (Hartree): 0.229042
Internal energy at 0 K (Hartree): -389.503471
Internal energy at 298.15 K (Hartree): -389.493281
Enthalpy at 298.15 K (Hartree): -389.492337
Free energy at 298.15 K (Hartree): -389.53816
Heat capacity at 298.15 K (cal/mol K): 38.496
Atomization energy at 0 K (kcal/mol): -2296.901313132
Atomization energy at 298.15 K (kcal/mol): -2312.7258350941
Atomization enthalpy at 298.15 K (kcal/mol): -2326.952719142
Atomization free energy at 298.15 K (kcal/mol): -2129.3011893401