Molecule SMILES: O=CC1CN2CC2CN1
Rotational constants A, B, C (GHz): 3.30497, 1.23733, 1.06884
Dipole moment mu (Debye): 1.6482
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1159.9269
Zero-point vibrational energy (Hartree): 0.160891
Internal energy at 0 K (Hartree): -419.176266
Internal energy at 298.15 K (Hartree): -419.168207
Enthalpy at 298.15 K (Hartree): -419.167263
Free energy at 298.15 K (Hartree): -419.209271
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1795.054127927
Atomization energy at 298.15 K (kcal/mol): -1806.8833000861
Atomization enthalpy at 298.15 K (kcal/mol): -1817.552208104
Atomization free energy at 298.15 K (kcal/mol): -1665.893950457