Molecule SMILES: O=CC12OC1CC1NC21
Rotational constants A, B, C (GHz): 3.01765, 1.51525, 1.25936
Dipole moment mu (Debye): 2.9348
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1007.4662
Zero-point vibrational energy (Hartree): 0.124635
Internal energy at 0 K (Hartree): -437.850206
Internal energy at 298.15 K (Hartree): -437.843039
Enthalpy at 298.15 K (Hartree): -437.842095
Free energy at 298.15 K (Hartree): -437.881852
Heat capacity at 298.15 K (cal/mol K): 27.911
Atomization energy at 0 K (kcal/mol): -1603.0621017961
Atomization energy at 298.15 K (kcal/mol): -1612.785353751
Atomization enthalpy at 298.15 K (kcal/mol): -1621.675273754
Atomization free energy at 298.15 K (kcal/mol): -1493.1576655