Molecule SMILES: O=C1NC2C3CC2(C3)O1
Rotational constants A, B, C (GHz): 4.33977, 1.44334, 1.32332
Dipole moment mu (Debye): 4.5808
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 959.1095
Zero-point vibrational energy (Hartree): 0.127316
Internal energy at 0 K (Hartree): -437.854981
Internal energy at 298.15 K (Hartree): -437.848781
Enthalpy at 298.15 K (Hartree): -437.847837
Free energy at 298.15 K (Hartree): -437.885383
Heat capacity at 298.15 K (cal/mol K): 26.015
Atomization energy at 0 K (kcal/mol): -1606.0584572711
Atomization energy at 298.15 K (kcal/mol): -1616.388510429
Atomization enthalpy at 298.15 K (kcal/mol): -1625.278430432
Atomization free energy at 298.15 K (kcal/mol): -1495.373399779