Molecule SMILES: CC(C#C)C1=NNN=C1
Rotational constants A, B, C (GHz): 3.34307, 1.18406, 0.95341
Dipole moment mu (Debye): 0.5557
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1210.063
Zero-point vibrational energy (Hartree): 0.12507
Internal energy at 0 K (Hartree): -396.902727
Internal energy at 298.15 K (Hartree): -396.894308
Enthalpy at 298.15 K (Hartree): -396.893364
Free energy at 298.15 K (Hartree): -396.936764
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1611.8202449091
Atomization energy at 298.15 K (kcal/mol): -1620.7578555961
Atomization enthalpy at 298.15 K (kcal/mol): -1629.647775599
Atomization free energy at 298.15 K (kcal/mol): -1503.3120161381