Molecule SMILES: CC1C=CC2C3CC12O3
Rotational constants A, B, C (GHz): 2.77172, 1.80149, 1.36855
Dipole moment mu (Debye): 2.0077
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 991.9365
Zero-point vibrational energy (Hartree): 0.159765
Internal energy at 0 K (Hartree): -385.79807
Internal energy at 298.15 K (Hartree): -385.79081
Enthalpy at 298.15 K (Hartree): -385.789866
Free energy at 298.15 K (Hartree): -385.829299
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1855.2836967651
Atomization energy at 298.15 K (kcal/mol): -1867.6155036331
Atomization enthalpy at 298.15 K (kcal/mol): -1878.284411651
Atomization free energy at 298.15 K (kcal/mol): -1725.6252771491