Molecule SMILES: C#CC(C#C)(C(=N)N)O
Rotational constants A, B, C (GHz): 1.84954, 1.61931, 1.24716
Dipole moment mu (Debye): 2.9203
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1087.1518
Zero-point vibrational energy (Hartree): 0.108872
Internal energy at 0 K (Hartree): -416.725925
Internal energy at 298.15 K (Hartree): -416.716128
Enthalpy at 298.15 K (Hartree): -416.715183
Free energy at 298.15 K (Hartree): -416.760288
Heat capacity at 298.15 K (cal/mol K): 36.519
Atomization energy at 0 K (kcal/mol): -1513.146337186
Atomization energy at 298.15 K (kcal/mol): -1520.330687727
Atomization enthalpy at 298.15 K (kcal/mol): -1528.626984216
Atomization free energy at 298.15 K (kcal/mol): -1411.580240482