Molecule SMILES: CCC1NC1C#N
Rotational constants A, B, C (GHz): 5.08642, 1.69035, 1.41021
Dipole moment mu (Debye): 4.7201
Isotropic polarizability alpha (Bohr^3): 62.24
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 868.4463
Zero-point vibrational energy (Hartree): 0.125409
Internal energy at 0 K (Hartree): -304.689816
Internal energy at 298.15 K (Hartree): -304.682458
Enthalpy at 298.15 K (Hartree): -304.681514
Free energy at 298.15 K (Hartree): -304.721526
Heat capacity at 298.15 K (cal/mol K): 26.072
Atomization energy at 0 K (kcal/mol): -1434.51694945
Atomization energy at 298.15 K (kcal/mol): -1443.231166933
Atomization enthalpy at 298.15 K (kcal/mol): -1451.529345949
Atomization free energy at 298.15 K (kcal/mol): -1336.425370079