Molecule SMILES: O=C1CCNC(C1)C#N
Rotational constants A, B, C (GHz): 2.29445, 1.49653, 1.20102
Dipole moment mu (Debye): 4.5882
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1081.6322
Zero-point vibrational energy (Hartree): 0.138013
Internal energy at 0 K (Hartree): -418.041829
Internal energy at 298.15 K (Hartree): -418.033789
Enthalpy at 298.15 K (Hartree): -418.032845
Free energy at 298.15 K (Hartree): -418.074811
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1711.036320408
Atomization energy at 298.15 K (kcal/mol): -1721.1003097501
Atomization enthalpy at 298.15 K (kcal/mol): -1730.583225758
Atomization free energy at 298.15 K (kcal/mol): -1595.232672003