Molecule SMILES: CCC1(CO)CC1C#C
Rotational constants A, B, C (GHz): 2.53168, 1.16172, 0.91634
Dipole moment mu (Debye): 1.0944
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1336.7888
Zero-point vibrational energy (Hartree): 0.179862
Internal energy at 0 K (Hartree): -387.043902
Internal energy at 298.15 K (Hartree): -387.033483
Enthalpy at 298.15 K (Hartree): -387.032539
Free energy at 298.15 K (Hartree): -387.079314
Heat capacity at 298.15 K (cal/mol K): 38.58
Atomization energy at 0 K (kcal/mol): -2009.2028693391
Atomization energy at 298.15 K (kcal/mol): -2021.329480764
Atomization enthalpy at 298.15 K (kcal/mol): -2033.184380792
Atomization free energy at 298.15 K (kcal/mol): -1868.7983580981