Molecule SMILES: O=CNC1CC(C1)C#N
Rotational constants A, B, C (GHz): 3.76836, 0.83007, 0.76316
Dipole moment mu (Debye): 6.391
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1469.4507
Zero-point vibrational energy (Hartree): 0.136651
Internal energy at 0 K (Hartree): -418.037399
Internal energy at 298.15 K (Hartree): -418.028664
Enthalpy at 298.15 K (Hartree): -418.02772
Free energy at 298.15 K (Hartree): -418.072199
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -1708.256455538
Atomization energy at 298.15 K (kcal/mol): -1717.8843261251
Atomization enthalpy at 298.15 K (kcal/mol): -1727.367242133
Atomization free energy at 298.15 K (kcal/mol): -1593.593618495