Molecule SMILES: C1CN1CCNCC#N
Rotational constants A, B, C (GHz): 8.0151, 0.49568, 0.48712
Dipole moment mu (Debye): 4.1877
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 2195.1972
Zero-point vibrational energy (Hartree): 0.170802
Internal energy at 0 K (Hartree): -399.290425
Internal energy at 298.15 K (Hartree): -399.280613
Enthalpy at 298.15 K (Hartree): -399.279669
Free energy at 298.15 K (Hartree): -399.326655
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -1854.418989363
Atomization energy at 298.15 K (kcal/mol): -1866.036690989
Atomization enthalpy at 298.15 K (kcal/mol): -1877.298595012
Atomization free energy at 298.15 K (kcal/mol): -1720.544964285