Molecule SMILES: CC12COC(C1)OC2=N
Rotational constants A, B, C (GHz): 2.42349, 1.97906, 1.4871
Dipole moment mu (Debye): 2.2964
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 945.1335
Zero-point vibrational energy (Hartree): 0.149799
Internal energy at 0 K (Hartree): -439.114938
Internal energy at 298.15 K (Hartree): -439.107592
Enthalpy at 298.15 K (Hartree): -439.106648
Free energy at 298.15 K (Hartree): -439.146385
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1768.8411944701
Atomization energy at 298.15 K (kcal/mol): -1780.229227802
Atomization enthalpy at 298.15 K (kcal/mol): -1790.305139815
Atomization free energy at 298.15 K (kcal/mol): -1645.440922111