Molecule SMILES: NC1(CC1C#N)C1CN1
Rotational constants A, B, C (GHz): 3.94787, 1.01603, 0.93124
Dipole moment mu (Debye): 4.0475
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1272.9573
Zero-point vibrational energy (Hartree): 0.148052
Internal energy at 0 K (Hartree): -398.090275
Internal energy at 298.15 K (Hartree): -398.081336
Enthalpy at 298.15 K (Hartree): -398.080392
Free energy at 298.15 K (Hartree): -398.124072
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1729.165682927
Atomization energy at 298.15 K (kcal/mol): -1739.5540944221
Atomization enthalpy at 298.15 K (kcal/mol): -1749.630006435
Atomization free energy at 298.15 K (kcal/mol): -1607.135890224