Molecule SMILES: O=C1NC2CC3OC2C13
Rotational constants A, B, C (GHz): 3.49659, 1.67166, 1.49927
Dipole moment mu (Debye): 2.7776
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 888.5783
Zero-point vibrational energy (Hartree): 0.128275
Internal energy at 0 K (Hartree): -437.897139
Internal energy at 298.15 K (Hartree): -437.891155
Enthalpy at 298.15 K (Hartree): -437.890211
Free energy at 298.15 K (Hartree): -437.927352
Heat capacity at 298.15 K (cal/mol K): 25.253
Atomization energy at 0 K (kcal/mol): -1632.512981693
Atomization energy at 298.15 K (kcal/mol): -1642.978576795
Atomization enthalpy at 298.15 K (kcal/mol): -1651.868496798
Atomization free energy at 298.15 K (kcal/mol): -1521.709325