Molecule SMILES: COC1(C)C2OC=NC12
Rotational constants A, B, C (GHz): 2.66227, 1.68143, 1.36729
Dipole moment mu (Debye): 2.5342
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1006.623
Zero-point vibrational energy (Hartree): 0.147045
Internal energy at 0 K (Hartree): -439.064193
Internal energy at 298.15 K (Hartree): -439.055822
Enthalpy at 298.15 K (Hartree): -439.054877
Free energy at 298.15 K (Hartree): -439.096904
Heat capacity at 298.15 K (cal/mol K): 31.371
Atomization energy at 0 K (kcal/mol): -1736.9982502651
Atomization energy at 298.15 K (kcal/mol): -1747.743086872
Atomization enthalpy at 298.15 K (kcal/mol): -1757.818371376
Atomization free energy at 298.15 K (kcal/mol): -1614.3911492821