Molecule SMILES: CC1C2C=CCC12O
Rotational constants A, B, C (GHz): 2.57053, 2.35203, 1.7574
Dipole moment mu (Debye): 1.4171
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 846.6379
Zero-point vibrational energy (Hartree): 0.153831
Internal energy at 0 K (Hartree): -347.799514
Internal energy at 298.15 K (Hartree): -347.791939
Enthalpy at 298.15 K (Hartree): -347.790995
Free energy at 298.15 K (Hartree): -347.830698
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1760.037870709
Atomization energy at 298.15 K (kcal/mol): -1771.2828319891
Atomization enthalpy at 298.15 K (kcal/mol): -1781.359371511
Atomization free energy at 298.15 K (kcal/mol): -1639.478331593