Molecule SMILES: C#CC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.7728, 1.8928, 1.27915
Dipole moment mu (Debye): 4.0798
Isotropic polarizability alpha (Bohr^3): 63.37
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 923.9502
Zero-point vibrational energy (Hartree): 0.093572
Internal energy at 0 K (Hartree): -361.403315
Internal energy at 298.15 K (Hartree): -361.395484
Enthalpy at 298.15 K (Hartree): -361.39454
Free energy at 298.15 K (Hartree): -361.435944
Heat capacity at 298.15 K (cal/mol K): 27.532
Atomization energy at 0 K (kcal/mol): -1363.500500902
Atomization energy at 298.15 K (kcal/mol): -1370.1414286491
Atomization enthalpy at 298.15 K (kcal/mol): -1377.252988146
Atomization free energy at 298.15 K (kcal/mol): -1276.9670098021