Molecule SMILES: CCC1NC1(C)C#N
Rotational constants A, B, C (GHz): 4.04818, 1.20258, 1.075
Dipole moment mu (Debye): 3.2563
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1158.6411
Zero-point vibrational energy (Hartree): 0.152964
Internal energy at 0 K (Hartree): -343.985167
Internal energy at 298.15 K (Hartree): -343.976165
Enthalpy at 298.15 K (Hartree): -343.975221
Free energy at 298.15 K (Hartree): -344.018886
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1715.661689247
Atomization energy at 298.15 K (kcal/mol): -1726.010567675
Atomization enthalpy at 298.15 K (kcal/mol): -1736.087107197
Atomization free energy at 298.15 K (kcal/mol): -1596.33269528