Molecule SMILES: O=CC12CC3(CC3)C1O2
Rotational constants A, B, C (GHz): 4.70156, 1.04115, 0.99179
Dipole moment mu (Debye): 4.0148
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1216.9945
Zero-point vibrational energy (Hartree): 0.134076
Internal energy at 0 K (Hartree): -421.77431
Internal energy at 298.15 K (Hartree): -421.766278
Enthalpy at 298.15 K (Hartree): -421.765334
Free energy at 298.15 K (Hartree): -421.807096
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -1704.0408500761
Atomization energy at 298.15 K (kcal/mol): -1714.1104869991
Atomization enthalpy at 298.15 K (kcal/mol): -1723.593403007
Atomization free energy at 298.15 K (kcal/mol): -1588.4744000731