Molecule SMILES: CC1CC(O)C=CC1C
Rotational constants A, B, C (GHz): 2.39751, 1.28654, 0.98954
Dipole moment mu (Debye): 1.7437
Isotropic polarizability alpha (Bohr^3): 87.17
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1307.0057
Zero-point vibrational energy (Hartree): 0.206321
Internal energy at 0 K (Hartree): -388.312327
Internal energy at 298.15 K (Hartree): -388.302895
Enthalpy at 298.15 K (Hartree): -388.301951
Free energy at 298.15 K (Hartree): -388.345941
Heat capacity at 298.15 K (cal/mol K): 37.055
Atomization energy at 0 K (kcal/mol): -2177.29935275
Atomization energy at 298.15 K (kcal/mol): -2191.822421046
Atomization enthalpy at 298.15 K (kcal/mol): -2204.863313084
Atomization free energy at 298.15 K (kcal/mol): -2022.395618555