Molecule SMILES: O=CC12CCC1=CCO2
Rotational constants A, B, C (GHz): 2.69621, 1.68431, 1.30641
Dipole moment mu (Debye): 2.7251
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1000.449
Zero-point vibrational energy (Hartree): 0.135497
Internal energy at 0 K (Hartree): -421.804845
Internal energy at 298.15 K (Hartree): -421.79713
Enthalpy at 298.15 K (Hartree): -421.796186
Free energy at 298.15 K (Hartree): -421.837097
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1723.2018373911
Atomization energy at 298.15 K (kcal/mol): -1733.4703946671
Atomization enthalpy at 298.15 K (kcal/mol): -1742.953310675
Atomization free energy at 298.15 K (kcal/mol): -1607.3002975821