Molecule SMILES: COC12CC(C1)OC2=N
Rotational constants A, B, C (GHz): 2.60481, 1.74133, 1.30506
Dipole moment mu (Debye): 2.5546
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1013.0351
Zero-point vibrational energy (Hartree): 0.148508
Internal energy at 0 K (Hartree): -439.065105
Internal energy at 298.15 K (Hartree): -439.057322
Enthalpy at 298.15 K (Hartree): -439.056378
Free energy at 298.15 K (Hartree): -439.097288
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1737.5705384731
Atomization energy at 298.15 K (kcal/mol): -1748.6843503721
Atomization enthalpy at 298.15 K (kcal/mol): -1758.760262385
Atomization free energy at 298.15 K (kcal/mol): -1614.632112738