Molecule SMILES: C#CCc1cn[nH]c1N
Rotational constants A, B, C (GHz): 3.29599, 1.24655, 0.95808
Dipole moment mu (Debye): 2.8273
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1184.1403
Zero-point vibrational energy (Hartree): 0.125318
Internal energy at 0 K (Hartree): -396.91241
Internal energy at 298.15 K (Hartree): -396.903801
Enthalpy at 298.15 K (Hartree): -396.902856
Free energy at 298.15 K (Hartree): -396.945798
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1617.8964145561
Atomization energy at 298.15 K (kcal/mol): -1626.714798533
Atomization enthalpy at 298.15 K (kcal/mol): -1635.604091027
Atomization free energy at 298.15 K (kcal/mol): -1508.9809324441