Molecule SMILES: CC1OC=NC1C#C
Rotational constants A, B, C (GHz): 3.26131, 2.0308, 1.41483
Dipole moment mu (Debye): 1.848
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 870.4887
Zero-point vibrational energy (Hartree): 0.118492
Internal energy at 0 K (Hartree): -362.641533
Internal energy at 298.15 K (Hartree): -362.633939
Enthalpy at 298.15 K (Hartree): -362.632995
Free energy at 298.15 K (Hartree): -362.674016
Heat capacity at 298.15 K (cal/mol K): 27.776
Atomization energy at 0 K (kcal/mol): -1512.64181995
Atomization energy at 298.15 K (kcal/mol): -1521.208572818
Atomization enthalpy at 298.15 K (kcal/mol): -1529.506124325
Atomization free energy at 298.15 K (kcal/mol): -1412.645750764