Molecule SMILES: OC1C23CC=CC12CO3
Rotational constants A, B, C (GHz): 2.40301, 1.97091, 1.62544
Dipole moment mu (Debye): 2.4129
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 904.5914
Zero-point vibrational energy (Hartree): 0.136558
Internal energy at 0 K (Hartree): -421.761337
Internal energy at 298.15 K (Hartree): -421.754111
Enthalpy at 298.15 K (Hartree): -421.753167
Free energy at 298.15 K (Hartree): -421.792484
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1695.9001758191
Atomization energy at 298.15 K (kcal/mol): -1706.4755849961
Atomization enthalpy at 298.15 K (kcal/mol): -1715.958501004
Atomization free energy at 298.15 K (kcal/mol): -1579.305238565