Molecule SMILES: O=C1OC2CC12C1CC1
Rotational constants A, B, C (GHz): 2.81351, 1.50726, 1.17971
Dipole moment mu (Debye): 4.0343
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1068.4619
Zero-point vibrational energy (Hartree): 0.135879
Internal energy at 0 K (Hartree): -421.807781
Internal energy at 298.15 K (Hartree): -421.800038
Enthalpy at 298.15 K (Hartree): -421.799094
Free energy at 298.15 K (Hartree): -421.840642
Heat capacity at 298.15 K (cal/mol K): 29.472
Atomization energy at 0 K (kcal/mol): -1725.044203815
Atomization energy at 298.15 K (kcal/mol): -1735.295190839
Atomization enthalpy at 298.15 K (kcal/mol): -1744.778106847
Atomization free energy at 298.15 K (kcal/mol): -1609.524816987