Molecule SMILES: CC1C2OC=NC12C#C
Rotational constants A, B, C (GHz): 2.77933, 1.51706, 1.25885
Dipole moment mu (Debye): 1.781
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1036.0628
Zero-point vibrational energy (Hartree): 0.123484
Internal energy at 0 K (Hartree): -400.708833
Internal energy at 298.15 K (Hartree): -400.700778
Enthalpy at 298.15 K (Hartree): -400.699834
Free energy at 298.15 K (Hartree): -400.741281
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1651.0251247021
Atomization energy at 298.15 K (kcal/mol): -1660.191776174
Atomization enthalpy at 298.15 K (kcal/mol): -1669.081696177
Atomization free energy at 298.15 K (kcal/mol): -1541.879974296