Molecule SMILES: O=CC1NC2C3OC1C23
Rotational constants A, B, C (GHz): 3.93536, 1.37146, 1.22354
Dipole moment mu (Debye): 4.2656
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1006.7511
Zero-point vibrational energy (Hartree): 0.125233
Internal energy at 0 K (Hartree): -437.830496
Internal energy at 298.15 K (Hartree): -437.823553
Enthalpy at 298.15 K (Hartree): -437.822609
Free energy at 298.15 K (Hartree): -437.862455
Heat capacity at 298.15 K (cal/mol K): 27.009
Atomization energy at 0 K (kcal/mol): -1590.693899406
Atomization energy at 298.15 K (kcal/mol): -1600.5577133771
Atomization enthalpy at 298.15 K (kcal/mol): -1609.44763338
Atomization free energy at 298.15 K (kcal/mol): -1480.985873427