Molecule SMILES: CC1C(C#N)N1CC#C
Rotational constants A, B, C (GHz): 2.3568, 1.27842, 0.99312
Dipole moment mu (Debye): 3.1526
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1232.0026
Zero-point vibrational energy (Hartree): 0.133643
Internal energy at 0 K (Hartree): -380.813274
Internal energy at 298.15 K (Hartree): -380.803829
Enthalpy at 298.15 K (Hartree): -380.802885
Free energy at 298.15 K (Hartree): -380.847998
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -1704.291853676
Atomization energy at 298.15 K (kcal/mol): -1713.474820382
Atomization enthalpy at 298.15 K (kcal/mol): -1722.95773639
Atomization free energy at 298.15 K (kcal/mol): -1589.8373496211