Molecule SMILES: CCC1(N)C(N)C1C#N
Rotational constants A, B, C (GHz): 1.85542, 1.49151, 1.13629
Dipole moment mu (Debye): 3.3783
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1204.8994
Zero-point vibrational energy (Hartree): 0.17078
Internal energy at 0 K (Hartree): -399.323546
Internal energy at 298.15 K (Hartree): -399.313365
Enthalpy at 298.15 K (Hartree): -399.312421
Free energy at 298.15 K (Hartree): -399.358272
Heat capacity at 298.15 K (cal/mol K): 37.632
Atomization energy at 0 K (kcal/mol): -1875.202714952
Atomization energy at 298.15 K (kcal/mol): -1886.588865757
Atomization enthalpy at 298.15 K (kcal/mol): -1897.85076978
Atomization free energy at 298.15 K (kcal/mol): -1740.384916338