Molecule SMILES: CC(N=CN)(C#C)C#N
Rotational constants A, B, C (GHz): 2.0033, 1.25487, 1.04288
Dipole moment mu (Debye): 5.9093
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1244.6836
Zero-point vibrational energy (Hartree): 0.12136
Internal energy at 0 K (Hartree): -396.904826
Internal energy at 298.15 K (Hartree): -396.894783
Enthalpy at 298.15 K (Hartree): -396.893839
Free energy at 298.15 K (Hartree): -396.939614
Heat capacity at 298.15 K (cal/mol K): 36.176
Atomization energy at 0 K (kcal/mol): -1613.1373863
Atomization energy at 298.15 K (kcal/mol): -1621.0559223711
Atomization enthalpy at 298.15 K (kcal/mol): -1629.945842374
Atomization free energy at 298.15 K (kcal/mol): -1505.100416788