Molecule SMILES: CC(O)C1NC1C#C
Rotational constants A, B, C (GHz): 3.1623, 1.4453, 1.18129
Dipole moment mu (Debye): 2.4756
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1060.8034
Zero-point vibrational energy (Hartree): 0.139975
Internal energy at 0 K (Hartree): -363.79586
Internal energy at 298.15 K (Hartree): -363.787009
Enthalpy at 298.15 K (Hartree): -363.786065
Free energy at 298.15 K (Hartree): -363.829276
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -1609.140781479
Atomization energy at 298.15 K (kcal/mol): -1618.695861022
Atomization enthalpy at 298.15 K (kcal/mol): -1628.179404539
Atomization free energy at 298.15 K (kcal/mol): -1496.359216418