Molecule SMILES: OCC(=O)N1CC1C#C
Rotational constants A, B, C (GHz): 2.97471, 1.09573, 0.91585
Dipole moment mu (Debye): 3.7952
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1274.149
Zero-point vibrational energy (Hartree): 0.121622
Internal energy at 0 K (Hartree): -437.837973
Internal energy at 298.15 K (Hartree): -437.828789
Enthalpy at 298.15 K (Hartree): -437.827845
Free energy at 298.15 K (Hartree): -437.872569
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -1595.385784199
Atomization energy at 298.15 K (kcal/mol): -1603.843350501
Atomization enthalpy at 298.15 K (kcal/mol): -1612.733270504
Atomization free energy at 298.15 K (kcal/mol): -1487.332499453