Molecule SMILES: O=C1CC2OC1C1NC21
Rotational constants A, B, C (GHz): 3.37443, 1.6672, 1.48731
Dipole moment mu (Debye): 3.0072
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 899.7188
Zero-point vibrational energy (Hartree): 0.126838
Internal energy at 0 K (Hartree): -437.871692
Internal energy at 298.15 K (Hartree): -437.865385
Enthalpy at 298.15 K (Hartree): -437.864441
Free energy at 298.15 K (Hartree): -437.902304
Heat capacity at 298.15 K (cal/mol K): 26.055
Atomization energy at 0 K (kcal/mol): -1616.5447601701
Atomization energy at 298.15 K (kcal/mol): -1626.8076698651
Atomization enthalpy at 298.15 K (kcal/mol): -1635.697589868
Atomization free energy at 298.15 K (kcal/mol): -1505.991479568