Molecule SMILES: CC(O)C1C(C#C)N1C
Rotational constants A, B, C (GHz): 2.10887, 1.36022, 1.04519
Dipole moment mu (Debye): 1.3142
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1244.8247
Zero-point vibrational energy (Hartree): 0.167572
Internal energy at 0 K (Hartree): -403.078593
Internal energy at 298.15 K (Hartree): -403.068255
Enthalpy at 298.15 K (Hartree): -403.06731
Free energy at 298.15 K (Hartree): -403.113662
Heat capacity at 298.15 K (cal/mol K): 38.066
Atomization energy at 0 K (kcal/mol): -1882.3676127141
Atomization energy at 298.15 K (kcal/mol): -1893.6558721151
Atomization enthalpy at 298.15 K (kcal/mol): -1904.917148629
Atomization free energy at 298.15 K (kcal/mol): -1748.125239853