Molecule SMILES: CC1C2OC3C2C13C=O
Rotational constants A, B, C (GHz): 2.8578, 1.55733, 1.21818
Dipole moment mu (Debye): 2.5732
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1036.9753
Zero-point vibrational energy (Hartree): 0.134571
Internal energy at 0 K (Hartree): -421.770438
Internal energy at 298.15 K (Hartree): -421.762549
Enthalpy at 298.15 K (Hartree): -421.761605
Free energy at 298.15 K (Hartree): -421.802922
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1701.6111352281
Atomization energy at 298.15 K (kcal/mol): -1711.770505938
Atomization enthalpy at 298.15 K (kcal/mol): -1721.253421946
Atomization free energy at 298.15 K (kcal/mol): -1585.8551775071