Molecule SMILES: CC12CC=CCC1O2
Rotational constants A, B, C (GHz): 3.56623, 2.03974, 1.53175
Dipole moment mu (Debye): 1.7629
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 877.9099
Zero-point vibrational energy (Hartree): 0.154464
Internal energy at 0 K (Hartree): -347.813145
Internal energy at 298.15 K (Hartree): -347.805886
Enthalpy at 298.15 K (Hartree): -347.804942
Free energy at 298.15 K (Hartree): -347.844242
Heat capacity at 298.15 K (cal/mol K): 28.508
Atomization energy at 0 K (kcal/mol): -1768.5914458881
Atomization energy at 298.15 K (kcal/mol): -1780.0347000121
Atomization enthalpy at 298.15 K (kcal/mol): -1790.111239534
Atomization free energy at 298.15 K (kcal/mol): -1647.9773134891