Molecule SMILES: C1C2OC1C1NC21
Rotational constants A, B, C (GHz): 5.38794, 3.07656, 3.05458
Dipole moment mu (Debye): 1.5021
Isotropic polarizability alpha (Bohr^3): 55.34
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 532.7787
Zero-point vibrational energy (Hartree): 0.116425
Internal energy at 0 K (Hartree): -324.500475
Internal energy at 298.15 K (Hartree): -324.495728
Enthalpy at 298.15 K (Hartree): -324.494784
Free energy at 298.15 K (Hartree): -324.528642
Heat capacity at 298.15 K (cal/mol K): 20.008
Atomization energy at 0 K (kcal/mol): -1327.974706376
Atomization energy at 298.15 K (kcal/mol): -1337.438797114
Atomization enthalpy at 298.15 K (kcal/mol): -1345.143980125
Atomization free energy at 298.15 K (kcal/mol): -1234.397426751