Molecule SMILES: COC1CCOC=NC1
Rotational constants A, B, C (GHz): 3.2, 1.12401, 0.88842
Dipole moment mu (Debye): 1.8854
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1323.1877
Zero-point vibrational energy (Hartree): 0.171558
Internal energy at 0 K (Hartree): -440.276439
Internal energy at 298.15 K (Hartree): -440.267396
Enthalpy at 298.15 K (Hartree): -440.266452
Free energy at 298.15 K (Hartree): -440.310909
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -1869.8419055651
Atomization energy at 298.15 K (kcal/mol): -1881.942161612
Atomization enthalpy at 298.15 K (kcal/mol): -1893.204065635
Atomization free energy at 298.15 K (kcal/mol): -1734.967631141