Molecule SMILES: C1CC23C1C1C2COC31
Rotational constants A, B, C (GHz): 3.8633, 1.5337, 1.45694
Dipole moment mu (Debye): 1.5005
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 965.1401
Zero-point vibrational energy (Hartree): 0.16151
Internal energy at 0 K (Hartree): -385.780398
Internal energy at 298.15 K (Hartree): -385.773995
Enthalpy at 298.15 K (Hartree): -385.773051
Free energy at 298.15 K (Hartree): -385.810749
Heat capacity at 298.15 K (cal/mol K): 27.615
Atomization energy at 0 K (kcal/mol): -1844.1943577171
Atomization energy at 298.15 K (kcal/mol): -1857.0639397981
Atomization enthalpy at 298.15 K (kcal/mol): -1867.732847816
Atomization free energy at 298.15 K (kcal/mol): -1713.9849851991