Molecule SMILES: CC1(O)C2C=CC1C2O
Rotational constants A, B, C (GHz): 2.27763, 2.01504, 1.36283
Dipole moment mu (Debye): 2.6911
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 990.3747
Zero-point vibrational energy (Hartree): 0.159189
Internal energy at 0 K (Hartree): -422.99271
Internal energy at 298.15 K (Hartree): -422.984821
Enthalpy at 298.15 K (Hartree): -422.983877
Free energy at 298.15 K (Hartree): -423.024197
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1840.7461957621
Atomization energy at 298.15 K (kcal/mol): -1852.68267196
Atomization enthalpy at 298.15 K (kcal/mol): -1863.351579978
Atomization free energy at 298.15 K (kcal/mol): -1710.993649796