Molecule SMILES: CCC#CC1(CO)CN1
Rotational constants A, B, C (GHz): 2.61554, 0.83046, 0.70802
Dipole moment mu (Debye): 2.3329
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1690.6921
Zero-point vibrational energy (Hartree): 0.169699
Internal energy at 0 K (Hartree): -403.094625
Internal energy at 298.15 K (Hartree): -403.084253
Enthalpy at 298.15 K (Hartree): -403.083309
Free energy at 298.15 K (Hartree): -403.132652
Heat capacity at 298.15 K (cal/mol K): 36.588
Atomization energy at 0 K (kcal/mol): -1892.4278370021
Atomization energy at 298.15 K (kcal/mol): -1903.6947610971
Atomization enthalpy at 298.15 K (kcal/mol): -1914.95666512
Atomization free energy at 298.15 K (kcal/mol): -1760.0416357631