Molecule SMILES: CC1(O)COCOC1=N
Rotational constants A, B, C (GHz): 2.25733, 1.73778, 1.33464
Dipole moment mu (Debye): 2.5441
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1021.218
Zero-point vibrational energy (Hartree): 0.147718
Internal energy at 0 K (Hartree): -476.230974
Internal energy at 298.15 K (Hartree): -476.222482
Enthalpy at 298.15 K (Hartree): -476.221537
Free energy at 298.15 K (Hartree): -476.264046
Heat capacity at 298.15 K (cal/mol K): 32.406
Atomization energy at 0 K (kcal/mol): -1704.9789760311
Atomization energy at 298.15 K (kcal/mol): -1715.64725654
Atomization enthalpy at 298.15 K (kcal/mol): -1725.722541044
Atomization free energy at 298.15 K (kcal/mol): -1582.3423821251