Molecule SMILES: CC1C(O)C=CC1(C)O
Rotational constants A, B, C (GHz): 2.24046, 1.54874, 1.22979
Dipole moment mu (Debye): 2.3769
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1125.1977
Zero-point vibrational energy (Hartree): 0.180946
Internal energy at 0 K (Hartree): -424.236249
Internal energy at 298.15 K (Hartree): -424.226582
Enthalpy at 298.15 K (Hartree): -424.225638
Free energy at 298.15 K (Hartree): -424.269866
Heat capacity at 298.15 K (cal/mol K): 37.53
Atomization energy at 0 K (kcal/mol): -1993.2264901991
Atomization energy at 298.15 K (kcal/mol): -2005.824360883
Atomization enthalpy at 298.15 K (kcal/mol): -2017.679260911
Atomization free energy at 298.15 K (kcal/mol): -1851.439576631