Molecule SMILES: CC1COCOC=N1
Rotational constants A, B, C (GHz): 3.52276, 1.90164, 1.31388
Dipole moment mu (Debye): 1.3694
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 928.6205
Zero-point vibrational energy (Hartree): 0.143511
Internal energy at 0 K (Hartree): -401.001634
Internal energy at 298.15 K (Hartree): -400.994217
Enthalpy at 298.15 K (Hartree): -400.993273
Free energy at 298.15 K (Hartree): -401.033485
Heat capacity at 298.15 K (cal/mol K): 27.627
Atomization energy at 0 K (kcal/mol): -1601.5899656821
Atomization energy at 298.15 K (kcal/mol): -1612.044265622
Atomization enthalpy at 298.15 K (kcal/mol): -1621.527809139
Atomization free energy at 298.15 K (kcal/mol): -1487.570325364