Molecule SMILES: c1c(con1)C2CC2
Rotational constants A, B, C (GHz): 5.96918, 1.37871, 1.2012
Dipole moment mu (Debye): 3.3238
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 977.5886
Zero-point vibrational energy (Hartree): 0.120417
Internal energy at 0 K (Hartree): -362.640928
Internal energy at 298.15 K (Hartree): -362.63427
Enthalpy at 298.15 K (Hartree): -362.633326
Free energy at 298.15 K (Hartree): -362.672722
Heat capacity at 298.15 K (cal/mol K): 24.71
Atomization energy at 0 K (kcal/mol): -1512.262177005
Atomization energy at 298.15 K (kcal/mol): -1521.4162782971
Atomization enthalpy at 298.15 K (kcal/mol): -1529.713829804
Atomization free energy at 298.15 K (kcal/mol): -1411.8337541181