Molecule SMILES: C#CC12C3CN1C=NC23
Rotational constants A, B, C (GHz): 3.42534, 1.54467, 1.449
Dipole moment mu (Debye): 1.872
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 933.8996
Zero-point vibrational energy (Hartree): 0.113646
Internal energy at 0 K (Hartree): -379.580576
Internal energy at 298.15 K (Hartree): -379.573841
Enthalpy at 298.15 K (Hartree): -379.572896
Free energy at 298.15 K (Hartree): -379.611518
Heat capacity at 298.15 K (cal/mol K): 27.197
Atomization energy at 0 K (kcal/mol): -1558.614384308
Atomization energy at 298.15 K (kcal/mol): -1567.7207949161
Atomization enthalpy at 298.15 K (kcal/mol): -1576.017091405
Atomization free energy at 298.15 K (kcal/mol): -1455.1576029871