Molecule SMILES: CCOC(=N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.4145, 1.16207, 0.79225
Dipole moment mu (Debye): 3.2489
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1396.0821
Zero-point vibrational energy (Hartree): 0.121203
Internal energy at 0 K (Hartree): -437.867601
Internal energy at 298.15 K (Hartree): -437.857879
Enthalpy at 298.15 K (Hartree): -437.856934
Free energy at 298.15 K (Hartree): -437.903164
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -1613.977620851
Atomization energy at 298.15 K (kcal/mol): -1622.097587311
Atomization enthalpy at 298.15 K (kcal/mol): -1630.986879805
Atomization free energy at 298.15 K (kcal/mol): -1506.531137308