Molecule SMILES: CC1OC(=O)C1(N)C#C
Rotational constants A, B, C (GHz): 2.02704, 1.59118, 1.24998
Dipole moment mu (Debye): 3.0086
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1083.2361
Zero-point vibrational energy (Hartree): 0.121936
Internal energy at 0 K (Hartree): -437.868602
Internal energy at 298.15 K (Hartree): -437.859221
Enthalpy at 298.15 K (Hartree): -437.858277
Free energy at 298.15 K (Hartree): -437.902751
Heat capacity at 298.15 K (cal/mol K): 33.828
Atomization energy at 0 K (kcal/mol): -1614.6057573601
Atomization energy at 298.15 K (kcal/mol): -1622.939704389
Atomization enthalpy at 298.15 K (kcal/mol): -1631.829624392
Atomization free energy at 298.15 K (kcal/mol): -1506.271976091