Molecule SMILES: O=CNC1CC1C#N
Rotational constants A, B, C (GHz): 4.44075, 1.25015, 1.04609
Dipole moment mu (Debye): 1.8825
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1063.943
Zero-point vibrational energy (Hartree): 0.107263
Internal energy at 0 K (Hartree): -378.744226
Internal energy at 298.15 K (Hartree): -378.736393
Enthalpy at 298.15 K (Hartree): -378.735449
Free energy at 298.15 K (Hartree): -378.778194
Heat capacity at 298.15 K (cal/mol K): 27.268
Atomization energy at 0 K (kcal/mol): -1428.4784303431
Atomization energy at 298.15 K (kcal/mol): -1436.006028307
Atomization enthalpy at 298.15 K (kcal/mol): -1443.710583809
Atomization free energy at 298.15 K (kcal/mol): -1335.791585989