Molecule SMILES: CCN1CCN=C1C#N
Rotational constants A, B, C (GHz): 1.94758, 1.74853, 1.01666
Dipole moment mu (Debye): 5.1068
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1185.3463
Zero-point vibrational energy (Hartree): 0.148709
Internal energy at 0 K (Hartree): -398.15181
Internal energy at 298.15 K (Hartree): -398.142855
Enthalpy at 298.15 K (Hartree): -398.141911
Free energy at 298.15 K (Hartree): -398.186169
Heat capacity at 298.15 K (cal/mol K): 31.809
Atomization energy at 0 K (kcal/mol): -1767.779449242
Atomization energy at 298.15 K (kcal/mol): -1778.157820593
Atomization enthalpy at 298.15 K (kcal/mol): -1788.233732606
Atomization free energy at 298.15 K (kcal/mol): -1646.102316597