Molecule SMILES: OCC(=O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.37857, 1.36002, 0.93415
Dipole moment mu (Debye): 1.844
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1217.321
Zero-point vibrational energy (Hartree): 0.121673
Internal energy at 0 K (Hartree): -437.833764
Internal energy at 298.15 K (Hartree): -437.824633
Enthalpy at 298.15 K (Hartree): -437.823689
Free energy at 298.15 K (Hartree): -437.867887
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -1592.744598818
Atomization energy at 298.15 K (kcal/mol): -1601.235423097
Atomization enthalpy at 298.15 K (kcal/mol): -1610.1253431
Atomization free energy at 298.15 K (kcal/mol): -1484.394502315