Molecule SMILES: CCOC(=N)C(O)C#C
Rotational constants A, B, C (GHz): 2.49407, 1.04815, 0.78684
Dipole moment mu (Debye): 1.699
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1464.3625
Zero-point vibrational energy (Hartree): 0.144413
Internal energy at 0 K (Hartree): -439.051773
Internal energy at 298.15 K (Hartree): -439.041428
Enthalpy at 298.15 K (Hartree): -439.040484
Free energy at 298.15 K (Hartree): -439.087933
Heat capacity at 298.15 K (cal/mol K): 36.525
Atomization energy at 0 K (kcal/mol): -1729.2045884851
Atomization energy at 298.15 K (kcal/mol): -1738.710722326
Atomization enthalpy at 298.15 K (kcal/mol): -1748.786634339
Atomization free energy at 298.15 K (kcal/mol): -1608.7617660431