Molecule SMILES: c1c2c(no1)C=CCO2
Rotational constants A, B, C (GHz): 3.75608, 1.63922, 1.15721
Dipole moment mu (Debye): 3.4581
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 973.512
Zero-point vibrational energy (Hartree): 0.103416
Internal energy at 0 K (Hartree): -436.676005
Internal energy at 298.15 K (Hartree): -436.669607
Enthalpy at 298.15 K (Hartree): -436.668662
Free energy at 298.15 K (Hartree): -436.706953
Heat capacity at 298.15 K (cal/mol K): 24.928
Atomization energy at 0 K (kcal/mol): -1494.092026401
Atomization energy at 298.15 K (kcal/mol): -1502.520727289
Atomization enthalpy at 298.15 K (kcal/mol): -1510.224027773
Atomization free energy at 298.15 K (kcal/mol): -1397.1205505951