Molecule SMILES: C#CC(CC#N)(C#C)O
Rotational constants A, B, C (GHz): 2.43221, 1.2636, 1.02988
Dipole moment mu (Debye): 4.8326
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1167.9309
Zero-point vibrational energy (Hartree): 0.096215
Internal energy at 0 K (Hartree): -399.47347
Internal energy at 298.15 K (Hartree): -399.463751
Enthalpy at 298.15 K (Hartree): -399.462807
Free energy at 298.15 K (Hartree): -399.508008
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1503.6753438491
Atomization energy at 298.15 K (kcal/mol): -1510.020714857
Atomization enthalpy at 298.15 K (kcal/mol): -1517.72464285
Atomization free energy at 298.15 K (kcal/mol): -1409.2126490251