Molecule SMILES: OCC1C(NC1=O)C#C
Rotational constants A, B, C (GHz): 2.84163, 1.1314, 0.88332
Dipole moment mu (Debye): 3.9361
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1278.0615
Zero-point vibrational energy (Hartree): 0.123064
Internal energy at 0 K (Hartree): -437.863042
Internal energy at 298.15 K (Hartree): -437.854119
Enthalpy at 298.15 K (Hartree): -437.853175
Free energy at 298.15 K (Hartree): -437.897071
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1611.1168073201
Atomization energy at 298.15 K (kcal/mol): -1619.7381534711
Atomization enthalpy at 298.15 K (kcal/mol): -1628.6280734741
Atomization free energy at 298.15 K (kcal/mol): -1502.707724971