Molecule SMILES: OC1C=CC23CC12CO3
Rotational constants A, B, C (GHz): 3.04723, 1.66947, 1.43468
Dipole moment mu (Debye): 2.2532
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 943.7574
Zero-point vibrational energy (Hartree): 0.136557
Internal energy at 0 K (Hartree): -421.759711
Internal energy at 298.15 K (Hartree): -421.752452
Enthalpy at 298.15 K (Hartree): -421.751508
Free energy at 298.15 K (Hartree): -421.791041
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -1694.8798461851
Atomization energy at 298.15 K (kcal/mol): -1705.4345475651
Atomization enthalpy at 298.15 K (kcal/mol): -1714.917463573
Atomization free energy at 298.15 K (kcal/mol): -1578.399743078