Molecule SMILES: CC12CC1(NC=N2)C#C
Rotational constants A, B, C (GHz): 2.60256, 1.65875, 1.25422
Dipole moment mu (Debye): 2.0464
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1033.0631
Zero-point vibrational energy (Hartree): 0.13513
Internal energy at 0 K (Hartree): -380.83862
Internal energy at 298.15 K (Hartree): -380.830207
Enthalpy at 298.15 K (Hartree): -380.829263
Free energy at 298.15 K (Hartree): -380.871092
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1720.19669679
Atomization energy at 298.15 K (kcal/mol): -1730.027252784
Atomization enthalpy at 298.15 K (kcal/mol): -1739.510168792
Atomization free energy at 298.15 K (kcal/mol): -1604.329042467