Molecule SMILES: CC1OC2(C)COC12C
Rotational constants A, B, C (GHz): 2.15162, 1.63583, 1.44897
Dipole moment mu (Debye): 1.5116
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1084.9539
Zero-point vibrational energy (Hartree): 0.180006
Internal energy at 0 K (Hartree): -424.208516
Internal energy at 298.15 K (Hartree): -424.199077
Enthalpy at 298.15 K (Hartree): -424.198133
Free energy at 298.15 K (Hartree): -424.242074
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -1975.823783102
Atomization energy at 298.15 K (kcal/mol): -1988.564725838
Atomization enthalpy at 298.15 K (kcal/mol): -2000.419625866
Atomization free energy at 298.15 K (kcal/mol): -1833.9998465031