Molecule SMILES: CC1(C#C)C2CN=CN12
Rotational constants A, B, C (GHz): 3.92629, 1.23425, 1.1916
Dipole moment mu (Debye): 1.6766
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1084.8404
Zero-point vibrational energy (Hartree): 0.13553
Internal energy at 0 K (Hartree): -380.817548
Internal energy at 298.15 K (Hartree): -380.809443
Enthalpy at 298.15 K (Hartree): -380.808499
Free energy at 298.15 K (Hartree): -380.849786
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1706.9738271421
Atomization energy at 298.15 K (kcal/mol): -1716.9976559081
Atomization enthalpy at 298.15 K (kcal/mol): -1726.480571916
Atomization free energy at 298.15 K (kcal/mol): -1590.9593357131