Molecule SMILES: O1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 4.87503, 3.96509, 3.04428
Dipole moment mu (Debye): 1.5269
Isotropic polarizability alpha (Bohr^3): 56.67
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 503.2792
Zero-point vibrational energy (Hartree): 0.103596
Internal energy at 0 K (Hartree): -307.265383
Internal energy at 298.15 K (Hartree): -307.260724
Enthalpy at 298.15 K (Hartree): -307.25978
Free energy at 298.15 K (Hartree): -307.293386
Heat capacity at 298.15 K (cal/mol K): 19.535
Atomization energy at 0 K (kcal/mol): -1329.399151806
Atomization energy at 298.15 K (kcal/mol): -1338.030538101
Atomization enthalpy at 298.15 K (kcal/mol): -1345.142725107
Atomization free energy at 298.15 K (kcal/mol): -1242.71254851