Molecule SMILES: CNC1(CC1)C#N
Rotational constants A, B, C (GHz): 3.16954, 2.70009, 1.75939
Dipole moment mu (Debye): 4.7192
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 751.8157
Zero-point vibrational energy (Hartree): 0.124923
Internal energy at 0 K (Hartree): -304.683966
Internal energy at 298.15 K (Hartree): -304.67652
Enthalpy at 298.15 K (Hartree): -304.675576
Free energy at 298.15 K (Hartree): -304.715386
Heat capacity at 298.15 K (cal/mol K): 26.91
Atomization energy at 0 K (kcal/mol): -1430.8460218
Atomization energy at 298.15 K (kcal/mol): -1439.505018491
Atomization enthalpy at 298.15 K (kcal/mol): -1447.803197507
Atomization free energy at 298.15 K (kcal/mol): -1332.572464819