Molecule SMILES: N=C1OC2C3OC2C13
Rotational constants A, B, C (GHz): 5.6706, 1.96114, 1.7288
Dipole moment mu (Debye): 1.4016
Isotropic polarizability alpha (Bohr^3): 58.52
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 726.3251
Zero-point vibrational energy (Hartree): 0.097021
Internal energy at 0 K (Hartree): -398.535571
Internal energy at 298.15 K (Hartree): -398.530205
Enthalpy at 298.15 K (Hartree): -398.529261
Free energy at 298.15 K (Hartree): -398.564932
Heat capacity at 298.15 K (cal/mol K): 21.716
Atomization energy at 0 K (kcal/mol): -1309.816478443
Atomization energy at 298.15 K (kcal/mol): -1318.003588366
Atomization enthalpy at 298.15 K (kcal/mol): -1325.115147863
Atomization free energy at 298.15 K (kcal/mol): -1220.976264259