Molecule SMILES: N#CC12C3CC1N=CN23
Rotational constants A, B, C (GHz): 3.42498, 1.54084, 1.44796
Dipole moment mu (Debye): 3.9407
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 913.7869
Zero-point vibrational energy (Hartree): 0.103349
Internal energy at 0 K (Hartree): -395.694646
Internal energy at 298.15 K (Hartree): -395.688286
Enthalpy at 298.15 K (Hartree): -395.687341
Free energy at 298.15 K (Hartree): -395.725401
Heat capacity at 298.15 K (cal/mol K): 25.079
Atomization energy at 0 K (kcal/mol): -1481.590164594
Atomization energy at 298.15 K (kcal/mol): -1490.0427108241
Atomization enthalpy at 298.15 K (kcal/mol): -1497.746011308
Atomization free energy at 298.15 K (kcal/mol): -1384.393413057