Molecule SMILES: O=C1CNC2C3OC3C12
Rotational constants A, B, C (GHz): 2.78623, 1.84215, 1.43869
Dipole moment mu (Debye): 3.5468
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 914.1926
Zero-point vibrational energy (Hartree): 0.125646
Internal energy at 0 K (Hartree): -437.848512
Internal energy at 298.15 K (Hartree): -437.841635
Enthalpy at 298.15 K (Hartree): -437.840691
Free energy at 298.15 K (Hartree): -437.879948
Heat capacity at 298.15 K (cal/mol K): 27.133
Atomization energy at 0 K (kcal/mol): -1601.9991015501
Atomization energy at 298.15 K (kcal/mol): -1611.904331115
Atomization enthalpy at 298.15 K (kcal/mol): -1620.794251118
Atomization free energy at 298.15 K (kcal/mol): -1491.9628883641