Molecule SMILES: CC1NC1CNCC#N
Rotational constants A, B, C (GHz): 4.04527, 0.64594, 0.59905
Dipole moment mu (Debye): 3.6692
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1844.7966
Zero-point vibrational energy (Hartree): 0.170948
Internal energy at 0 K (Hartree): -399.30234
Internal energy at 298.15 K (Hartree): -399.292392
Enthalpy at 298.15 K (Hartree): -399.291448
Free energy at 298.15 K (Hartree): -399.338606
Heat capacity at 298.15 K (cal/mol K): 35.106
Atomization energy at 0 K (kcal/mol): -1861.895759098
Atomization energy at 298.15 K (kcal/mol): -1873.4281195
Atomization enthalpy at 298.15 K (kcal/mol): -1884.690023523
Atomization free energy at 298.15 K (kcal/mol): -1728.0443243441