Molecule SMILES: CC1N=CN2CC12C#C
Rotational constants A, B, C (GHz): 2.56751, 1.61503, 1.24666
Dipole moment mu (Debye): 1.6189
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1046.1658
Zero-point vibrational energy (Hartree): 0.135633
Internal energy at 0 K (Hartree): -380.820241
Internal energy at 298.15 K (Hartree): -380.812144
Enthalpy at 298.15 K (Hartree): -380.811199
Free energy at 298.15 K (Hartree): -380.852577
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1708.663708879
Atomization energy at 298.15 K (kcal/mol): -1718.692557717
Atomization enthalpy at 298.15 K (kcal/mol): -1728.174846216
Atomization free energy at 298.15 K (kcal/mol): -1592.710713332