Molecule SMILES: CC1(COC1)C(C)(C)C
Rotational constants A, B, C (GHz): 2.1993, 1.39183, 1.24875
Dipole moment mu (Debye): 1.8755
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1217.2187
Zero-point vibrational energy (Hartree): 0.226836
Internal energy at 0 K (Hartree): -389.476784
Internal energy at 298.15 K (Hartree): -389.466218
Enthalpy at 298.15 K (Hartree): -389.465274
Free energy at 298.15 K (Hartree): -389.511758
Heat capacity at 298.15 K (cal/mol K): 40.542
Atomization energy at 0 K (kcal/mol): -2280.1549804491
Atomization energy at 298.15 K (kcal/mol): -2295.7435590271
Atomization enthalpy at 298.15 K (kcal/mol): -2309.970443075
Atomization free energy at 298.15 K (kcal/mol): -2112.7336967221