Molecule SMILES: C#CC12CNC1CN2
Rotational constants A, B, C (GHz): 3.5973, 1.89891, 1.52994
Dipole moment mu (Debye): 1.3358
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 859.9504
Zero-point vibrational energy (Hartree): 0.131141
Internal energy at 0 K (Hartree): -342.689102
Internal energy at 298.15 K (Hartree): -342.681834
Enthalpy at 298.15 K (Hartree): -342.68089
Free energy at 298.15 K (Hartree): -342.720553
Heat capacity at 298.15 K (cal/mol K): 28.038
Atomization energy at 0 K (kcal/mol): -1530.220857076
Atomization energy at 298.15 K (kcal/mol): -1539.880730622
Atomization enthalpy at 298.15 K (kcal/mol): -1548.771278134
Atomization free energy at 298.15 K (kcal/mol): -1422.839634469