Molecule SMILES: OCC(NC=O)C#C
Rotational constants A, B, C (GHz): 2.8434, 1.45861, 1.10897
Dipole moment mu (Debye): 3.0942
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1062.0864
Zero-point vibrational energy (Hartree): 0.117174
Internal energy at 0 K (Hartree): -399.781014
Internal energy at 298.15 K (Hartree): -399.772255
Enthalpy at 298.15 K (Hartree): -399.771311
Free energy at 298.15 K (Hartree): -399.815141
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1463.4915500161
Atomization energy at 298.15 K (kcal/mol): -1471.32662739
Atomization enthalpy at 298.15 K (kcal/mol): -1479.624178897
Atomization free energy at 298.15 K (kcal/mol): -1364.271081954