Molecule SMILES: CCCN1CC1C#N
Rotational constants A, B, C (GHz): 3.74821, 1.13936, 0.94471
Dipole moment mu (Debye): 3.1871
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1249.4504
Zero-point vibrational energy (Hartree): 0.15337
Internal energy at 0 K (Hartree): -343.971384
Internal energy at 298.15 K (Hartree): -343.962725
Enthalpy at 298.15 K (Hartree): -343.961781
Free energy at 298.15 K (Hartree): -344.005081
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1707.0127327
Atomization energy at 298.15 K (kcal/mol): -1717.576846715
Atomization enthalpy at 298.15 K (kcal/mol): -1727.653386237
Atomization free energy at 298.15 K (kcal/mol): -1587.669933535