Molecule SMILES: O1C2C3OC=NC2C13
Rotational constants A, B, C (GHz): 4.83022, 2.41407, 1.94961
Dipole moment mu (Debye): 1.1942
Isotropic polarizability alpha (Bohr^3): 56.16
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 662.7463
Zero-point vibrational energy (Hartree): 0.098013
Internal energy at 0 K (Hartree): -398.534746
Internal energy at 298.15 K (Hartree): -398.529635
Enthalpy at 298.15 K (Hartree): -398.52869
Free energy at 298.15 K (Hartree): -398.56376
Heat capacity at 298.15 K (cal/mol K): 20.797
Atomization energy at 0 K (kcal/mol): -1309.298783518
Atomization energy at 298.15 K (kcal/mol): -1317.645908236
Atomization enthalpy at 298.15 K (kcal/mol): -1324.756840224
Atomization free energy at 298.15 K (kcal/mol): -1220.240823711