Molecule SMILES: O=CCNC12CN(C1)C2
Rotational constants A, B, C (GHz): 3.52109, 1.03112, 0.94007
Dipole moment mu (Debye): 3.3131
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1286.4041
Zero-point vibrational energy (Hartree): 0.15927
Internal energy at 0 K (Hartree): -419.118941
Internal energy at 298.15 K (Hartree): -419.110508
Enthalpy at 298.15 K (Hartree): -419.109564
Free energy at 298.15 K (Hartree): -419.153396
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1759.082174502
Atomization energy at 298.15 K (kcal/mol): -1770.676658295
Atomization enthalpy at 298.15 K (kcal/mol): -1781.345566313
Atomization free energy at 298.15 K (kcal/mol): -1630.831885082