Molecule SMILES: OC1CC11OCOC1=N
Rotational constants A, B, C (GHz): 2.65693, 1.58955, 1.18073
Dipole moment mu (Debye): 2.2898
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1037.7332
Zero-point vibrational energy (Hartree): 0.124129
Internal energy at 0 K (Hartree): -475.008216
Internal energy at 298.15 K (Hartree): -475.000241
Enthalpy at 298.15 K (Hartree): -474.999297
Free energy at 298.15 K (Hartree): -475.04086
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1565.5389461231
Atomization energy at 298.15 K (kcal/mol): -1574.7545432971
Atomization enthalpy at 298.15 K (kcal/mol): -1583.6444633001
Atomization free energy at 298.15 K (kcal/mol): -1456.004740137