Molecule SMILES: COC1OC=NC1C
Rotational constants A, B, C (GHz): 3.15771, 1.98865, 1.35672
Dipole moment mu (Debye): 2.1843
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 928.0273
Zero-point vibrational energy (Hartree): 0.142304
Internal energy at 0 K (Hartree): -401.01246
Internal energy at 298.15 K (Hartree): -401.004481
Enthalpy at 298.15 K (Hartree): -401.003537
Free energy at 298.15 K (Hartree): -401.045035
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1608.383378116
Atomization energy at 298.15 K (kcal/mol): -1618.485017998
Atomization enthalpy at 298.15 K (kcal/mol): -1627.968561515
Atomization free energy at 298.15 K (kcal/mol): -1494.818054314