Molecule SMILES: OCC1CCOC=NC1
Rotational constants A, B, C (GHz): 3.15523, 1.09451, 0.85974
Dipole moment mu (Debye): 3.3638
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1337.1382
Zero-point vibrational energy (Hartree): 0.172064
Internal energy at 0 K (Hartree): -440.28245
Internal energy at 298.15 K (Hartree): -440.273433
Enthalpy at 298.15 K (Hartree): -440.272489
Free energy at 298.15 K (Hartree): -440.316709
Heat capacity at 298.15 K (cal/mol K): 33.105
Atomization energy at 0 K (kcal/mol): -1873.6138621641
Atomization energy at 298.15 K (kcal/mol): -1885.7304334451
Atomization enthalpy at 298.15 K (kcal/mol): -1896.992337468
Atomization free energy at 298.15 K (kcal/mol): -1738.607183341