Molecule SMILES: O=CC12CCC1OC2
Rotational constants A, B, C (GHz): 3.52715, 1.90559, 1.51423
Dipole moment mu (Debye): 2.9182
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 855.0907
Zero-point vibrational energy (Hartree): 0.130218
Internal energy at 0 K (Hartree): -383.711391
Internal energy at 298.15 K (Hartree): -383.704225
Enthalpy at 298.15 K (Hartree): -383.703281
Free energy at 298.15 K (Hartree): -383.743217
Heat capacity at 298.15 K (cal/mol K): 26.33
Atomization energy at 0 K (kcal/mol): -1568.406662253
Atomization energy at 298.15 K (kcal/mol): -1578.1305417171
Atomization enthalpy at 298.15 K (kcal/mol): -1587.021089229
Atomization free energy at 298.15 K (kcal/mol): -1461.364922015