Molecule SMILES: COC1(C)C(C)OC1=N
Rotational constants A, B, C (GHz): 1.94475, 1.6229, 1.2719
Dipole moment mu (Debye): 1.7386
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1139.2846
Zero-point vibrational energy (Hartree): 0.168497
Internal energy at 0 K (Hartree): -440.283071
Internal energy at 298.15 K (Hartree): -440.273113
Enthalpy at 298.15 K (Hartree): -440.272169
Free energy at 298.15 K (Hartree): -440.317669
Heat capacity at 298.15 K (cal/mol K): 36.183
Atomization energy at 0 K (kcal/mol): -1874.0035452531
Atomization energy at 298.15 K (kcal/mol): -1885.5296305651
Atomization enthalpy at 298.15 K (kcal/mol): -1896.791534588
Atomization free energy at 298.15 K (kcal/mol): -1739.2095919811