Molecule SMILES: O=C1OC2CC3CC12C3
Rotational constants A, B, C (GHz): 3.47701, 1.57639, 1.33827
Dipole moment mu (Debye): 4.4676
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 963.956
Zero-point vibrational energy (Hartree): 0.138683
Internal energy at 0 K (Hartree): -421.799924
Internal energy at 298.15 K (Hartree): -421.793463
Enthalpy at 298.15 K (Hartree): -421.792519
Free energy at 298.15 K (Hartree): -421.83062
Heat capacity at 298.15 K (cal/mol K): 26.678
Atomization energy at 0 K (kcal/mol): -1720.113865602
Atomization energy at 298.15 K (kcal/mol): -1731.169319164
Atomization enthalpy at 298.15 K (kcal/mol): -1740.652235172
Atomization free energy at 298.15 K (kcal/mol): -1603.235921789