Molecule SMILES: C1CC2(O1)C=CC1OC21
Rotational constants A, B, C (GHz): 3.60011, 1.45452, 1.28773
Dipole moment mu (Debye): 0.7619
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1008.4693
Zero-point vibrational energy (Hartree): 0.136659
Internal energy at 0 K (Hartree): -421.787707
Internal energy at 298.15 K (Hartree): -421.780534
Enthalpy at 298.15 K (Hartree): -421.77959
Free energy at 298.15 K (Hartree): -421.819598
Heat capacity at 298.15 K (cal/mol K): 27.986
Atomization energy at 0 K (kcal/mol): -1712.4475881491
Atomization energy at 298.15 K (kcal/mol): -1723.056255303
Atomization enthalpy at 298.15 K (kcal/mol): -1732.539171311
Atomization free energy at 298.15 K (kcal/mol): -1596.319517591