Molecule SMILES: C1OC11C2CC1C=C2
Rotational constants A, B, C (GHz): 4.06486, 2.12188, 1.93424
Dipole moment mu (Debye): 1.7272
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 753.5874
Zero-point vibrational energy (Hartree): 0.131796
Internal energy at 0 K (Hartree): -346.541927
Internal energy at 298.15 K (Hartree): -346.535915
Enthalpy at 298.15 K (Hartree): -346.534971
Free energy at 298.15 K (Hartree): -346.571665
Heat capacity at 298.15 K (cal/mol K): 24.916
Atomization energy at 0 K (kcal/mol): -1598.74232984
Atomization energy at 298.15 K (kcal/mol): -1609.190982199
Atomization enthalpy at 298.15 K (kcal/mol): -1618.081529711
Atomization free energy at 298.15 K (kcal/mol): -1490.646374482