Molecule SMILES: O=CC12CC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.54738, 1.73911, 1.32845
Dipole moment mu (Debye): 3.9821
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 964.4625
Zero-point vibrational energy (Hartree): 0.111893
Internal energy at 0 K (Hartree): -420.60015
Internal energy at 298.15 K (Hartree): -420.592828
Enthalpy at 298.15 K (Hartree): -420.591884
Free energy at 298.15 K (Hartree): -420.632355
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1595.0965025501
Atomization energy at 298.15 K (kcal/mol): -1603.8345653751
Atomization enthalpy at 298.15 K (kcal/mol): -1612.131489373
Atomization free energy at 298.15 K (kcal/mol): -1492.53643159