Molecule SMILES: O=CCC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.15728, 1.05684, 0.93558
Dipole moment mu (Debye): 2.757
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1236.0213
Zero-point vibrational energy (Hartree): 0.134632
Internal energy at 0 K (Hartree): -421.822951
Internal energy at 298.15 K (Hartree): -421.814865
Enthalpy at 298.15 K (Hartree): -421.81392
Free energy at 298.15 K (Hartree): -421.856587
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1734.5635153451
Atomization energy at 298.15 K (kcal/mol): -1744.5992667821
Atomization enthalpy at 298.15 K (kcal/mol): -1754.081555281
Atomization free energy at 298.15 K (kcal/mol): -1619.5304479921