Molecule SMILES: O=CNCC12CN1CC2
Rotational constants A, B, C (GHz): 3.85341, 0.94789, 0.89443
Dipole moment mu (Debye): 2.7972
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1350.0008
Zero-point vibrational energy (Hartree): 0.160274
Internal energy at 0 K (Hartree): -419.187311
Internal energy at 298.15 K (Hartree): -419.178691
Enthalpy at 298.15 K (Hartree): -419.177747
Free energy at 298.15 K (Hartree): -419.22187
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1801.9849648321
Atomization energy at 298.15 K (kcal/mol): -1813.4621044421
Atomization enthalpy at 298.15 K (kcal/mol): -1824.13101246
Atomization free energy at 298.15 K (kcal/mol): -1673.799936348