Molecule SMILES: COC(C#C)C(=N)OC
Rotational constants A, B, C (GHz): 2.19607, 1.29565, 0.86628
Dipole moment mu (Debye): 3.2586
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1346.0005
Zero-point vibrational energy (Hartree): 0.143717
Internal energy at 0 K (Hartree): -439.024137
Internal energy at 298.15 K (Hartree): -439.013664
Enthalpy at 298.15 K (Hartree): -439.01272
Free energy at 298.15 K (Hartree): -439.060616
Heat capacity at 298.15 K (cal/mol K): 36.268
Atomization energy at 0 K (kcal/mol): -1711.8627497611
Atomization energy at 298.15 K (kcal/mol): -1721.28856245
Atomization enthalpy at 298.15 K (kcal/mol): -1731.364474463
Atomization free energy at 298.15 K (kcal/mol): -1591.6201026901