Molecule SMILES: O=C1NC23CCC12OC3
Rotational constants A, B, C (GHz): 2.67401, 1.75549, 1.59075
Dipole moment mu (Debye): 4.4945
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 910.6737
Zero-point vibrational energy (Hartree): 0.125044
Internal energy at 0 K (Hartree): -437.829808
Internal energy at 298.15 K (Hartree): -437.822697
Enthalpy at 298.15 K (Hartree): -437.821753
Free energy at 298.15 K (Hartree): -437.861188
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1590.2621732141
Atomization energy at 298.15 K (kcal/mol): -1600.0205656731
Atomization enthalpy at 298.15 K (kcal/mol): -1608.910485676
Atomization free energy at 298.15 K (kcal/mol): -1480.190819524