Molecule SMILES: CC1N=CN2CC12CO
Rotational constants A, B, C (GHz): 2.24136, 1.59261, 1.34156
Dipole moment mu (Debye): 2.1199
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1066.5312
Zero-point vibrational energy (Hartree): 0.160077
Internal energy at 0 K (Hartree): -419.18908
Internal energy at 298.15 K (Hartree): -419.180619
Enthalpy at 298.15 K (Hartree): -419.179675
Free energy at 298.15 K (Hartree): -419.222141
Heat capacity at 298.15 K (cal/mol K): 32.279
Atomization energy at 0 K (kcal/mol): -1803.095028253
Atomization energy at 298.15 K (kcal/mol): -1814.671941794
Atomization enthalpy at 298.15 K (kcal/mol): -1825.340849812
Atomization free energy at 298.15 K (kcal/mol): -1673.969991287