Molecule SMILES: CC12OC=NC1C2C#C
Rotational constants A, B, C (GHz): 2.5213, 1.69769, 1.38148
Dipole moment mu (Debye): 1.8958
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 989.1689
Zero-point vibrational energy (Hartree): 0.123479
Internal energy at 0 K (Hartree): -400.713969
Internal energy at 298.15 K (Hartree): -400.705985
Enthalpy at 298.15 K (Hartree): -400.705041
Free energy at 298.15 K (Hartree): -400.746234
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1654.248010926
Atomization energy at 298.15 K (kcal/mol): -1663.459215537
Atomization enthalpy at 298.15 K (kcal/mol): -1672.34913554
Atomization free energy at 298.15 K (kcal/mol): -1544.988026373