Molecule SMILES: O=C1C2NC2C2COC12
Rotational constants A, B, C (GHz): 2.55629, 1.99768, 1.37935
Dipole moment mu (Debye): 4.8468
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 927.2869
Zero-point vibrational energy (Hartree): 0.126342
Internal energy at 0 K (Hartree): -437.849374
Internal energy at 298.15 K (Hartree): -437.842573
Enthalpy at 298.15 K (Hartree): -437.841629
Free energy at 298.15 K (Hartree): -437.880741
Heat capacity at 298.15 K (cal/mol K): 26.61
Atomization energy at 0 K (kcal/mol): -1602.5400143081
Atomization energy at 298.15 K (kcal/mol): -1612.492934557
Atomization enthalpy at 298.15 K (kcal/mol): -1621.38285456
Atomization free energy at 298.15 K (kcal/mol): -1492.460503001