Molecule SMILES: OC1CN2CC2C=C1
Rotational constants A, B, C (GHz): 4.13644, 1.80909, 1.39223
Dipole moment mu (Debye): 1.7838
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 890.837
Zero-point vibrational energy (Hartree): 0.143524
Internal energy at 0 K (Hartree): -363.831183
Internal energy at 298.15 K (Hartree): -363.824098
Enthalpy at 298.15 K (Hartree): -363.823153
Free energy at 298.15 K (Hartree): -363.862296
Heat capacity at 298.15 K (cal/mol K): 27.668
Atomization energy at 0 K (kcal/mol): -1631.306281886
Atomization energy at 298.15 K (kcal/mol): -1641.969542323
Atomization enthalpy at 298.15 K (kcal/mol): -1651.452458331
Atomization free energy at 298.15 K (kcal/mol): -1517.0795635981