Molecule SMILES: CC1OC(C#C)C(=N)O1
Rotational constants A, B, C (GHz): 2.08615, 1.74324, 1.20178
Dipole moment mu (Debye): 2.1248
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1067.6439
Zero-point vibrational energy (Hartree): 0.12294
Internal energy at 0 K (Hartree): -437.863797
Internal energy at 298.15 K (Hartree): -437.855297
Enthalpy at 298.15 K (Hartree): -437.854353
Free energy at 298.15 K (Hartree): -437.897209
Heat capacity at 298.15 K (cal/mol K): 31.458
Atomization energy at 0 K (kcal/mol): -1611.5905766151
Atomization energy at 298.15 K (kcal/mol): -1620.4773590731
Atomization enthalpy at 298.15 K (kcal/mol): -1629.367279076
Atomization free energy at 298.15 K (kcal/mol): -1502.7943212131