Molecule SMILES: OCC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.2249, 1.60829, 1.37353
Dipole moment mu (Debye): 1.4445
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 943.8509
Zero-point vibrational energy (Hartree): 0.154704
Internal energy at 0 K (Hartree): -347.795515
Internal energy at 298.15 K (Hartree): -347.788043
Enthalpy at 298.15 K (Hartree): -347.787098
Free energy at 298.15 K (Hartree): -347.827141
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1757.5284622181
Atomization energy at 298.15 K (kcal/mol): -1768.838056925
Atomization enthalpy at 298.15 K (kcal/mol): -1778.913968938
Atomization free energy at 298.15 K (kcal/mol): -1637.24628208