Molecule SMILES: O=C1NC2C3OCC1C23
Rotational constants A, B, C (GHz): 2.94077, 1.95784, 1.54526
Dipole moment mu (Debye): 3.496
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 868.2169
Zero-point vibrational energy (Hartree): 0.127752
Internal energy at 0 K (Hartree): -437.906362
Internal energy at 298.15 K (Hartree): -437.900017
Enthalpy at 298.15 K (Hartree): -437.899073
Free energy at 298.15 K (Hartree): -437.936986
Heat capacity at 298.15 K (cal/mol K): 25.96
Atomization energy at 0 K (kcal/mol): -1638.3004972
Atomization energy at 298.15 K (kcal/mol): -1648.539561553
Atomization enthalpy at 298.15 K (kcal/mol): -1657.429481556
Atomization free energy at 298.15 K (kcal/mol): -1527.754746706