Molecule SMILES: N#CCC1=NC2CC2N1
Rotational constants A, B, C (GHz): 4.06449, 1.09942, 0.98922
Dipole moment mu (Debye): 2.5136
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1190.1969
Zero-point vibrational energy (Hartree): 0.12601
Internal energy at 0 K (Hartree): -396.939828
Internal energy at 298.15 K (Hartree): -396.932109
Enthalpy at 298.15 K (Hartree): -396.931165
Free energy at 298.15 K (Hartree): -396.97287
Heat capacity at 298.15 K (cal/mol K): 29.054
Atomization energy at 0 K (kcal/mol): -1635.101456318
Atomization energy at 298.15 K (kcal/mol): -1644.4783233051
Atomization enthalpy at 298.15 K (kcal/mol): -1653.368243308
Atomization free energy at 298.15 K (kcal/mol): -1525.968856092