Molecule SMILES: CC1C2C3C=CC1(O)C23
Rotational constants A, B, C (GHz): 2.12388, 1.99398, 1.67971
Dipole moment mu (Debye): 1.1255
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 949.9188
Zero-point vibrational energy (Hartree): 0.159174
Internal energy at 0 K (Hartree): -385.860329
Internal energy at 298.15 K (Hartree): -385.85245
Enthalpy at 298.15 K (Hartree): -385.851506
Free energy at 298.15 K (Hartree): -385.892132
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1894.351779596
Atomization energy at 298.15 K (kcal/mol): -1906.2951583931
Atomization enthalpy at 298.15 K (kcal/mol): -1916.964066411
Atomization free energy at 298.15 K (kcal/mol): -1765.0535501461