Molecule SMILES: COC12CC1(C)OC2
Rotational constants A, B, C (GHz): 3.53436, 1.6693, 1.41946
Dipole moment mu (Debye): 1.874
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 957.7467
Zero-point vibrational energy (Hartree): 0.151657
Internal energy at 0 K (Hartree): -384.886863
Internal energy at 298.15 K (Hartree): -384.878464
Enthalpy at 298.15 K (Hartree): -384.87752
Free energy at 298.15 K (Hartree): -384.919608
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1678.1743015871
Atomization energy at 298.15 K (kcal/mol): -1688.9015679421
Atomization enthalpy at 298.15 K (kcal/mol): -1698.978107464
Atomization free energy at 298.15 K (kcal/mol): -1558.338280348