Molecule SMILES: O=C1C2OC3CC1NC23
Rotational constants A, B, C (GHz): 2.67662, 2.06522, 1.75721
Dipole moment mu (Debye): 4.0934
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 834.5041
Zero-point vibrational energy (Hartree): 0.127869
Internal energy at 0 K (Hartree): -437.879415
Internal energy at 298.15 K (Hartree): -437.873385
Enthalpy at 298.15 K (Hartree): -437.872441
Free energy at 298.15 K (Hartree): -437.909671
Heat capacity at 298.15 K (cal/mol K): 25.18
Atomization energy at 0 K (kcal/mol): -1621.3910121771
Atomization energy at 298.15 K (kcal/mol): -1631.827741865
Atomization enthalpy at 298.15 K (kcal/mol): -1640.717661868
Atomization free energy at 298.15 K (kcal/mol): -1510.614338371