Molecule SMILES: O=C1NC2C3CC(O1)C23
Rotational constants A, B, C (GHz): 3.57763, 1.65105, 1.39646
Dipole moment mu (Debye): 5.1527
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 920.2242
Zero-point vibrational energy (Hartree): 0.127569
Internal energy at 0 K (Hartree): -437.903154
Internal energy at 298.15 K (Hartree): -437.89666
Enthalpy at 298.15 K (Hartree): -437.895716
Free energy at 298.15 K (Hartree): -437.934025
Heat capacity at 298.15 K (cal/mol K): 26.431
Atomization energy at 0 K (kcal/mol): -1636.287448328
Atomization energy at 298.15 K (kcal/mol): -1646.43301384
Atomization enthalpy at 298.15 K (kcal/mol): -1655.322933843
Atomization free energy at 298.15 K (kcal/mol): -1525.8966925571