Molecule SMILES: CC12C3CC1C(O3)C2O
Rotational constants A, B, C (GHz): 2.58151, 1.91538, 1.46021
Dipole moment mu (Debye): 0.7088
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 957.6481
Zero-point vibrational energy (Hartree): 0.160003
Internal energy at 0 K (Hartree): -422.980298
Internal energy at 298.15 K (Hartree): -422.972781
Enthalpy at 298.15 K (Hartree): -422.971837
Free energy at 298.15 K (Hartree): -423.011673
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1832.9575540541
Atomization energy at 298.15 K (kcal/mol): -1845.1274636001
Atomization enthalpy at 298.15 K (kcal/mol): -1855.796371618
Atomization free energy at 298.15 K (kcal/mol): -1703.13472708