Molecule SMILES: O=CCNC1CC1C#N
Rotational constants A, B, C (GHz): 4.2986, 0.77016, 0.70176
Dipole moment mu (Debye): 1.898
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1545.266
Zero-point vibrational energy (Hartree): 0.134585
Internal energy at 0 K (Hartree): -417.997826
Internal energy at 298.15 K (Hartree): -417.988579
Enthalpy at 298.15 K (Hartree): -417.987635
Free energy at 298.15 K (Hartree): -418.033465
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1683.424041881
Atomization energy at 298.15 K (kcal/mol): -1692.7306278601
Atomization enthalpy at 298.15 K (kcal/mol): -1702.213543868
Atomization free energy at 298.15 K (kcal/mol): -1569.287684889