Molecule SMILES: CN1C=NC2CC12C#C
Rotational constants A, B, C (GHz): 2.54792, 1.70691, 1.21612
Dipole moment mu (Debye): 2.7557
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1043.2018
Zero-point vibrational energy (Hartree): 0.135556
Internal energy at 0 K (Hartree): -380.827435
Internal energy at 298.15 K (Hartree): -380.819004
Enthalpy at 298.15 K (Hartree): -380.81806
Free energy at 298.15 K (Hartree): -380.860537
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1713.178008625
Atomization energy at 298.15 K (kcal/mol): -1722.997269457
Atomization enthalpy at 298.15 K (kcal/mol): -1732.480185465
Atomization free energy at 298.15 K (kcal/mol): -1597.705684972