Molecule SMILES: CC1C2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.89463, 2.41349, 1.75526
Dipole moment mu (Debye): 1.0735
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 821.819
Zero-point vibrational energy (Hartree): 0.153827
Internal energy at 0 K (Hartree): -347.769856
Internal energy at 298.15 K (Hartree): -347.762526
Enthalpy at 298.15 K (Hartree): -347.761581
Free energy at 298.15 K (Hartree): -347.800743
Heat capacity at 298.15 K (cal/mol K): 29.608
Atomization energy at 0 K (kcal/mol): -1741.4272087871
Atomization energy at 298.15 K (kcal/mol): -1752.825909772
Atomization enthalpy at 298.15 K (kcal/mol): -1762.901821785
Atomization free energy at 298.15 K (kcal/mol): -1620.6812994981