Molecule SMILES: c1c2c(co1)C=CC2
Rotational constants A, B, C (GHz): 5.16811, 2.07096, 1.49205
Dipole moment mu (Debye): 1.1442
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 788.8542
Zero-point vibrational energy (Hartree): 0.110294
Internal energy at 0 K (Hartree): -345.436517
Internal energy at 298.15 K (Hartree): -345.430916
Enthalpy at 298.15 K (Hartree): -345.429971
Free energy at 298.15 K (Hartree): -345.465974
Heat capacity at 298.15 K (cal/mol K): 22.75
Atomization energy at 0 K (kcal/mol): -1532.939226064
Atomization energy at 298.15 K (kcal/mol): -1541.8686791341
Atomization enthalpy at 298.15 K (kcal/mol): -1549.572607127
Atomization free energy at 298.15 K (kcal/mol): -1438.0379024491