Molecule SMILES: c1c2c(co1)C=CCC2
Rotational constants A, B, C (GHz): 3.60394, 1.5252, 1.10333
Dipole moment mu (Debye): 1.0062
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1060.9974
Zero-point vibrational energy (Hartree): 0.139651
Internal energy at 0 K (Hartree): -384.740024
Internal energy at 298.15 K (Hartree): -384.733313
Enthalpy at 298.15 K (Hartree): -384.732368
Free energy at 298.15 K (Hartree): -384.770985
Heat capacity at 298.15 K (cal/mol K): 27.31
Atomization energy at 0 K (kcal/mol): -1819.2019292651
Atomization energy at 298.15 K (kcal/mol): -1830.1011330861
Atomization enthalpy at 298.15 K (kcal/mol): -1839.583421585
Atomization free energy at 298.15 K (kcal/mol): -1702.746299009