Molecule SMILES: O=C1NC2C3CC1OC23
Rotational constants A, B, C (GHz): 3.15439, 1.80861, 1.60854
Dipole moment mu (Debye): 4.283
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 866.5668
Zero-point vibrational energy (Hartree): 0.127904
Internal energy at 0 K (Hartree): -437.913143
Internal energy at 298.15 K (Hartree): -437.906821
Enthalpy at 298.15 K (Hartree): -437.905877
Free energy at 298.15 K (Hartree): -437.943699
Heat capacity at 298.15 K (cal/mol K): 26.111
Atomization energy at 0 K (kcal/mol): -1642.555635729
Atomization energy at 298.15 K (kcal/mol): -1652.809132789
Atomization enthalpy at 298.15 K (kcal/mol): -1661.699052792
Atomization free energy at 298.15 K (kcal/mol): -1531.967214623