Molecule SMILES: CC1C2OC(=N)C12C#C
Rotational constants A, B, C (GHz): 2.23506, 1.59934, 1.20054
Dipole moment mu (Debye): 2.669
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1083.248
Zero-point vibrational energy (Hartree): 0.122383
Internal energy at 0 K (Hartree): -400.687406
Internal energy at 298.15 K (Hartree): -400.67896
Enthalpy at 298.15 K (Hartree): -400.678016
Free energy at 298.15 K (Hartree): -400.720295
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1637.5794893591
Atomization energy at 298.15 K (kcal/mol): -1646.500784812
Atomization enthalpy at 298.15 K (kcal/mol): -1655.390704815
Atomization free energy at 298.15 K (kcal/mol): -1528.711070422