Molecule SMILES: CC(O)C(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.1619, 1.37084, 0.92932
Dipole moment mu (Debye): 1.3894
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1296.0244
Zero-point vibrational energy (Hartree): 0.169013
Internal energy at 0 K (Hartree): -403.083721
Internal energy at 298.15 K (Hartree): -403.073722
Enthalpy at 298.15 K (Hartree): -403.072778
Free energy at 298.15 K (Hartree): -403.118821
Heat capacity at 298.15 K (cal/mol K): 37.068
Atomization energy at 0 K (kcal/mol): -1885.5854788661
Atomization energy at 298.15 K (kcal/mol): -1897.086463818
Atomization enthalpy at 298.15 K (kcal/mol): -1908.348367841
Atomization free energy at 298.15 K (kcal/mol): -1751.3625587841