Molecule SMILES: CCC1=CC2CC1O2
Rotational constants A, B, C (GHz): 4.51964, 1.50665, 1.4193
Dipole moment mu (Debye): 1.9436
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 960.7985
Zero-point vibrational energy (Hartree): 0.154529
Internal energy at 0 K (Hartree): -347.760797
Internal energy at 298.15 K (Hartree): -347.753592
Enthalpy at 298.15 K (Hartree): -347.752648
Free energy at 298.15 K (Hartree): -347.792484
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1735.7426047561
Atomization energy at 298.15 K (kcal/mol): -1747.2197443661
Atomization enthalpy at 298.15 K (kcal/mol): -1757.296283888
Atomization free energy at 298.15 K (kcal/mol): -1615.4987026671