Molecule SMILES: N#CC12C3CN1C=NC23
Rotational constants A, B, C (GHz): 3.42968, 1.55575, 1.4589
Dipole moment mu (Debye): 4.0822
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 907.6688
Zero-point vibrational energy (Hartree): 0.103381
Internal energy at 0 K (Hartree): -395.684336
Internal energy at 298.15 K (Hartree): -395.677968
Enthalpy at 298.15 K (Hartree): -395.677024
Free energy at 298.15 K (Hartree): -395.715107
Heat capacity at 298.15 K (cal/mol K): 25.07
Atomization energy at 0 K (kcal/mol): -1475.120546804
Atomization energy at 298.15 K (kcal/mol): -1483.5680729621
Atomization enthalpy at 298.15 K (kcal/mol): -1491.272000955
Atomization free energy at 298.15 K (kcal/mol): -1377.933835411