Molecule SMILES: COC1CCOC1=NC
Rotational constants A, B, C (GHz): 2.04949, 1.57471, 1.01115
Dipole moment mu (Debye): 1.6065
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1243.9817
Zero-point vibrational energy (Hartree): 0.170362
Internal energy at 0 K (Hartree): -440.291078
Internal energy at 298.15 K (Hartree): -440.281397
Enthalpy at 298.15 K (Hartree): -440.280453
Free energy at 298.15 K (Hartree): -440.326659
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -1879.0280098161
Atomization energy at 298.15 K (kcal/mol): -1890.727915121
Atomization enthalpy at 298.15 K (kcal/mol): -1901.989819144
Atomization free energy at 298.15 K (kcal/mol): -1744.850897891