Molecule SMILES: CC(O)CN1CC1C#C
Rotational constants A, B, C (GHz): 2.98612, 0.92847, 0.80387
Dipole moment mu (Debye): 1.7782
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1483.6619
Zero-point vibrational energy (Hartree): 0.16791
Internal energy at 0 K (Hartree): -403.079304
Internal energy at 298.15 K (Hartree): -403.069239
Enthalpy at 298.15 K (Hartree): -403.068294
Free energy at 298.15 K (Hartree): -403.114534
Heat capacity at 298.15 K (cal/mol K): 37.3
Atomization energy at 0 K (kcal/mol): -1882.813771613
Atomization energy at 298.15 K (kcal/mol): -1894.273340971
Atomization enthalpy at 298.15 K (kcal/mol): -1905.534617485
Atomization free energy at 298.15 K (kcal/mol): -1748.672427701