Molecule SMILES: CCC1=CCC2CC1O2
Rotational constants A, B, C (GHz): 3.1376, 1.28293, 1.1217
Dipole moment mu (Debye): 1.6706
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1195.2583
Zero-point vibrational energy (Hartree): 0.184146
Internal energy at 0 K (Hartree): -387.084706
Internal energy at 298.15 K (Hartree): -387.076602
Enthalpy at 298.15 K (Hartree): -387.075658
Free energy at 298.15 K (Hartree): -387.117359
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -2034.807746575
Atomization energy at 298.15 K (kcal/mol): -2048.3870413351
Atomization enthalpy at 298.15 K (kcal/mol): -2060.241941363
Atomization free energy at 298.15 K (kcal/mol): -1892.6719380031