Molecule SMILES: C#CC12CC3C1N3C=N2
Rotational constants A, B, C (GHz): 3.70211, 1.57935, 1.38704
Dipole moment mu (Debye): 1.9664
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 929.5847
Zero-point vibrational energy (Hartree): 0.11325
Internal energy at 0 K (Hartree): -379.5875
Internal energy at 298.15 K (Hartree): -379.580797
Enthalpy at 298.15 K (Hartree): -379.579852
Free energy at 298.15 K (Hartree): -379.618315
Heat capacity at 298.15 K (cal/mol K): 27.346
Atomization energy at 0 K (kcal/mol): -1562.959256624
Atomization energy at 298.15 K (kcal/mol): -1572.0857475201
Atomization enthalpy at 298.15 K (kcal/mol): -1580.382044009
Atomization free energy at 298.15 K (kcal/mol): -1459.4227816601