Molecule SMILES: CC(CO)C1NC1C#C
Rotational constants A, B, C (GHz): 3.07357, 0.91866, 0.80658
Dipole moment mu (Debye): 1.4014
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1461.981
Zero-point vibrational energy (Hartree): 0.168822
Internal energy at 0 K (Hartree): -403.077792
Internal energy at 298.15 K (Hartree): -403.067669
Enthalpy at 298.15 K (Hartree): -403.066725
Free energy at 298.15 K (Hartree): -403.113405
Heat capacity at 298.15 K (cal/mol K): 37.213
Atomization energy at 0 K (kcal/mol): -1881.864978005
Atomization energy at 298.15 K (kcal/mol): -1893.288151841
Atomization enthalpy at 298.15 K (kcal/mol): -1904.550055864
Atomization free energy at 298.15 K (kcal/mol): -1747.96397004