Molecule SMILES: COC(C#CC)C1CN1
Rotational constants A, B, C (GHz): 1.63306, 1.37434, 0.81732
Dipole moment mu (Debye): 3.2284
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1470.6282
Zero-point vibrational energy (Hartree): 0.168773
Internal energy at 0 K (Hartree): -403.080681
Internal energy at 298.15 K (Hartree): -403.070155
Enthalpy at 298.15 K (Hartree): -403.069211
Free energy at 298.15 K (Hartree): -403.117656
Heat capacity at 298.15 K (cal/mol K): 36.237
Atomization energy at 0 K (kcal/mol): -1883.6778515061
Atomization energy at 298.15 K (kcal/mol): -1894.8481392151
Atomization enthalpy at 298.15 K (kcal/mol): -1906.110043238
Atomization free energy at 298.15 K (kcal/mol): -1750.6315107991