Molecule SMILES: N#CC12CN=C3NC1C23
Rotational constants A, B, C (GHz): 3.83117, 1.52807, 1.23399
Dipole moment mu (Debye): 3.1124
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 951.4438
Zero-point vibrational energy (Hartree): 0.101102
Internal energy at 0 K (Hartree): -395.596618
Internal energy at 298.15 K (Hartree): -395.589869
Enthalpy at 298.15 K (Hartree): -395.588925
Free energy at 298.15 K (Hartree): -395.62761
Heat capacity at 298.15 K (cal/mol K): 26.614
Atomization energy at 0 K (kcal/mol): -1420.076712342
Atomization energy at 298.15 K (kcal/mol): -1428.2851575711
Atomization enthalpy at 298.15 K (kcal/mol): -1435.989085564
Atomization free energy at 298.15 K (kcal/mol): -1323.028680438