Molecule SMILES: CC1CNC1C#N
Rotational constants A, B, C (GHz): 4.41408, 2.27405, 1.70695
Dipole moment mu (Debye): 4.5663
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 743.6559
Zero-point vibrational energy (Hartree): 0.126212
Internal energy at 0 K (Hartree): -304.689512
Internal energy at 298.15 K (Hartree): -304.682546
Enthalpy at 298.15 K (Hartree): -304.681601
Free energy at 298.15 K (Hartree): -304.72043
Heat capacity at 298.15 K (cal/mol K): 25.196
Atomization energy at 0 K (kcal/mol): -1434.326186714
Atomization energy at 298.15 K (kcal/mol): -1443.286387725
Atomization enthalpy at 298.15 K (kcal/mol): -1451.583939232
Atomization free energy at 298.15 K (kcal/mol): -1335.7376202151