Molecule SMILES: N=C1OCOC1=O
Rotational constants A, B, C (GHz): 3.86078, 3.68965, 1.90999
Dipole moment mu (Debye): 4.5755
Isotropic polarizability alpha (Bohr^3): 45.7
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 598.0989
Zero-point vibrational energy (Hartree): 0.067909
Internal energy at 0 K (Hartree): -396.486664
Internal energy at 298.15 K (Hartree): -396.481088
Enthalpy at 298.15 K (Hartree): -396.480144
Free energy at 298.15 K (Hartree): -396.516349
Heat capacity at 298.15 K (cal/mol K): 19.388
Atomization energy at 0 K (kcal/mol): -1046.641713879
Atomization energy at 298.15 K (kcal/mol): -1052.030133662
Atomization enthalpy at 298.15 K (kcal/mol): -1057.363332653
Atomization free energy at 298.15 K (kcal/mol): -980.246869116