Molecule SMILES: CC1NC1(C)C#N
Rotational constants A, B, C (GHz): 4.62081, 1.94732, 1.70255
Dipole moment mu (Debye): 3.1688
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 782.5005
Zero-point vibrational energy (Hartree): 0.124466
Internal energy at 0 K (Hartree): -304.696646
Internal energy at 298.15 K (Hartree): -304.688992
Enthalpy at 298.15 K (Hartree): -304.688048
Free energy at 298.15 K (Hartree): -304.72808
Heat capacity at 298.15 K (cal/mol K): 27.334
Atomization energy at 0 K (kcal/mol): -1438.80283592
Atomization energy at 298.15 K (kcal/mol): -1447.331310739
Atomization enthalpy at 298.15 K (kcal/mol): -1455.629489755
Atomization free energy at 298.15 K (kcal/mol): -1340.538064065