Molecule SMILES: N=C1OC2C3OC1C23
Rotational constants A, B, C (GHz): 4.53382, 2.34684, 1.95276
Dipole moment mu (Debye): 3.5215
Isotropic polarizability alpha (Bohr^3): 57.92
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 681.0401
Zero-point vibrational energy (Hartree): 0.097438
Internal energy at 0 K (Hartree): -398.551492
Internal energy at 298.15 K (Hartree): -398.546122
Enthalpy at 298.15 K (Hartree): -398.545178
Free energy at 298.15 K (Hartree): -398.580846
Heat capacity at 298.15 K (cal/mol K): 21.678
Atomization energy at 0 K (kcal/mol): -1319.807049232
Atomization energy at 298.15 K (kcal/mol): -1327.991649119
Atomization enthalpy at 298.15 K (kcal/mol): -1335.103208616
Atomization free energy at 298.15 K (kcal/mol): -1230.962442485