Molecule SMILES: O=CC12CCC1COC2
Rotational constants A, B, C (GHz): 2.41361, 1.61563, 1.26559
Dipole moment mu (Debye): 2.701
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1057.627
Zero-point vibrational energy (Hartree): 0.160099
Internal energy at 0 K (Hartree): -423.030025
Internal energy at 298.15 K (Hartree): -423.021994
Enthalpy at 298.15 K (Hartree): -423.021049
Free energy at 298.15 K (Hartree): -423.063318
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1864.1616940971
Atomization energy at 298.15 K (kcal/mol): -1876.0090640171
Atomization enthalpy at 298.15 K (kcal/mol): -1886.677344526
Atomization free energy at 298.15 K (kcal/mol): -1735.5424293851