Molecule SMILES: O=CNC12CN(C1)CC2
Rotational constants A, B, C (GHz): 3.52138, 1.26047, 1.17077
Dipole moment mu (Debye): 3.2983
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1108.4727
Zero-point vibrational energy (Hartree): 0.161747
Internal energy at 0 K (Hartree): -419.196442
Internal energy at 298.15 K (Hartree): -419.18858
Enthalpy at 298.15 K (Hartree): -419.187635
Free energy at 298.15 K (Hartree): -419.229579
Heat capacity at 298.15 K (cal/mol K): 30.338
Atomization energy at 0 K (kcal/mol): -1807.714749511
Atomization energy at 298.15 K (kcal/mol): -1819.667540943
Atomization enthalpy at 298.15 K (kcal/mol): -1830.335821452
Atomization free energy at 298.15 K (kcal/mol): -1678.637403229