Molecule SMILES: N#CC12C3NC1CNC23
Rotational constants A, B, C (GHz): 3.16175, 1.46768, 1.38822
Dipole moment mu (Debye): 5.0124
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 973.2117
Zero-point vibrational energy (Hartree): 0.128124
Internal energy at 0 K (Hartree): -396.892246
Internal energy at 298.15 K (Hartree): -396.885457
Enthalpy at 298.15 K (Hartree): -396.884513
Free energy at 298.15 K (Hartree): -396.923436
Heat capacity at 298.15 K (cal/mol K): 26.947
Atomization energy at 0 K (kcal/mol): -1605.24332308
Atomization energy at 298.15 K (kcal/mol): -1615.203773437
Atomization enthalpy at 298.15 K (kcal/mol): -1624.09369344
Atomization free energy at 298.15 K (kcal/mol): -1494.948576186