Molecule SMILES: CCC1C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.38861, 1.26566, 1.11565
Dipole moment mu (Debye): 1.5762
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1190.3761
Zero-point vibrational energy (Hartree): 0.18422
Internal energy at 0 K (Hartree): -387.079153
Internal energy at 298.15 K (Hartree): -387.071127
Enthalpy at 298.15 K (Hartree): -387.070183
Free energy at 298.15 K (Hartree): -387.111708
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -2031.3231890981
Atomization energy at 298.15 K (kcal/mol): -2044.9514295601
Atomization enthalpy at 298.15 K (kcal/mol): -2056.806329588
Atomization free energy at 298.15 K (kcal/mol): -1889.1258846441