Molecule SMILES: OCC1(NC1C#C)C=O
Rotational constants A, B, C (GHz): 2.33463, 1.36958, 1.01627
Dipole moment mu (Debye): 1.8504
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1167.6433
Zero-point vibrational energy (Hartree): 0.121827
Internal energy at 0 K (Hartree): -437.826015
Internal energy at 298.15 K (Hartree): -437.816779
Enthalpy at 298.15 K (Hartree): -437.815835
Free energy at 298.15 K (Hartree): -437.860226
Heat capacity at 298.15 K (cal/mol K): 33.332
Atomization energy at 0 K (kcal/mol): -1587.882031577
Atomization energy at 298.15 K (kcal/mol): -1596.306967411
Atomization enthalpy at 298.15 K (kcal/mol): -1605.196887414
Atomization free energy at 298.15 K (kcal/mol): -1479.5871558661