Molecule SMILES: C(C#Cc1nnon1)O
Rotational constants A, B, C (GHz): 7.53874, 0.65406, 0.60412
Dipole moment mu (Debye): 4.4817
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1690.2258
Zero-point vibrational energy (Hartree): 0.075719
Internal energy at 0 K (Hartree): -468.701456
Internal energy at 298.15 K (Hartree): -468.693245
Enthalpy at 298.15 K (Hartree): -468.6923
Free energy at 298.15 K (Hartree): -468.736419
Heat capacity at 298.15 K (cal/mol K): 27.418
Atomization energy at 0 K (kcal/mol): -1212.8544152721
Atomization energy at 298.15 K (kcal/mol): -1218.3670818371
Atomization enthalpy at 298.15 K (kcal/mol): -1224.884390311
Atomization free energy at 298.15 K (kcal/mol): -1131.157136035