Molecule SMILES: O=CC1CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.27196, 1.17347, 1.06944
Dipole moment mu (Debye): 2.01
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1114.8837
Zero-point vibrational energy (Hartree): 0.136384
Internal energy at 0 K (Hartree): -421.772564
Internal energy at 298.15 K (Hartree): -421.76549
Enthalpy at 298.15 K (Hartree): -421.764546
Free energy at 298.15 K (Hartree): -421.804679
Heat capacity at 298.15 K (cal/mol K): 27.437
Atomization energy at 0 K (kcal/mol): -1702.9452193621
Atomization energy at 298.15 K (kcal/mol): -1713.616009907
Atomization enthalpy at 298.15 K (kcal/mol): -1723.098925915
Atomization free energy at 298.15 K (kcal/mol): -1586.9577108201