Molecule SMILES: COC12C3CC1CC23
Rotational constants A, B, C (GHz): 3.96755, 1.82566, 1.67314
Dipole moment mu (Debye): 1.0678
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 863.3483
Zero-point vibrational energy (Hartree): 0.154488
Internal energy at 0 K (Hartree): -347.736535
Internal energy at 298.15 K (Hartree): -347.729458
Enthalpy at 298.15 K (Hartree): -347.728514
Free energy at 298.15 K (Hartree): -347.767756
Heat capacity at 298.15 K (cal/mol K): 27.551
Atomization energy at 0 K (kcal/mol): -1720.517981398
Atomization energy at 298.15 K (kcal/mol): -1732.07544216
Atomization enthalpy at 298.15 K (kcal/mol): -1742.151981682
Atomization free energy at 298.15 K (kcal/mol): -1599.981660115