Molecule SMILES: c1c2c(on1)CCC=C2
Rotational constants A, B, C (GHz): 3.64865, 1.56199, 1.12235
Dipole moment mu (Debye): 3.2973
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1032.0668
Zero-point vibrational energy (Hartree): 0.12752
Internal energy at 0 K (Hartree): -400.765472
Internal energy at 298.15 K (Hartree): -400.758845
Enthalpy at 298.15 K (Hartree): -400.757901
Free energy at 298.15 K (Hartree): -400.796475
Heat capacity at 298.15 K (cal/mol K): 26.321
Atomization energy at 0 K (kcal/mol): -1686.566606953
Atomization energy at 298.15 K (kcal/mol): -1696.6293412771
Atomization enthalpy at 298.15 K (kcal/mol): -1705.51926128
Atomization free energy at 298.15 K (kcal/mol): -1576.5147060421