Molecule SMILES: O=C1C2CC3C2COC13
Rotational constants A, B, C (GHz): 2.46208, 2.22015, 1.62896
Dipole moment mu (Debye): 3.8473
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 871.0418
Zero-point vibrational energy (Hartree): 0.139134
Internal energy at 0 K (Hartree): -421.826765
Internal energy at 298.15 K (Hartree): -421.820445
Enthalpy at 298.15 K (Hartree): -421.819501
Free energy at 298.15 K (Hartree): -421.857337
Heat capacity at 298.15 K (cal/mol K): 26.038
Atomization energy at 0 K (kcal/mol): -1736.9568346711
Atomization energy at 298.15 K (kcal/mol): -1748.1007670021
Atomization enthalpy at 298.15 K (kcal/mol): -1757.58368301
Atomization free energy at 298.15 K (kcal/mol): -1620.001079742