Molecule SMILES: N#CC12C3CNC1CN23
Rotational constants A, B, C (GHz): 3.21144, 1.46141, 1.3967
Dipole moment mu (Debye): 5.2746
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 974.3445
Zero-point vibrational energy (Hartree): 0.12768
Internal energy at 0 K (Hartree): -396.888221
Internal energy at 298.15 K (Hartree): -396.881446
Enthalpy at 298.15 K (Hartree): -396.880502
Free energy at 298.15 K (Hartree): -396.919359
Heat capacity at 298.15 K (cal/mol K): 26.884
Atomization energy at 0 K (kcal/mol): -1602.717599355
Atomization energy at 298.15 K (kcal/mol): -1612.686834838
Atomization enthalpy at 298.15 K (kcal/mol): -1621.576754841
Atomization free energy at 298.15 K (kcal/mol): -1492.390221993