Molecule SMILES: O=CNC1C2COC12
Rotational constants A, B, C (GHz): 5.43943, 1.30402, 1.26249
Dipole moment mu (Debye): 2.6905
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 968.765
Zero-point vibrational energy (Hartree): 0.119373
Internal energy at 0 K (Hartree): -399.769675
Internal energy at 298.15 K (Hartree): -399.762591
Enthalpy at 298.15 K (Hartree): -399.761647
Free energy at 298.15 K (Hartree): -399.801874
Heat capacity at 298.15 K (cal/mol K): 25.808
Atomization energy at 0 K (kcal/mol): -1456.376225465
Atomization energy at 298.15 K (kcal/mol): -1465.262380414
Atomization enthalpy at 298.15 K (kcal/mol): -1473.559931921
Atomization free energy at 298.15 K (kcal/mol): -1355.945920051