Molecule SMILES: O=C1NCC23CC12OC3
Rotational constants A, B, C (GHz): 2.75304, 1.8493, 1.45772
Dipole moment mu (Debye): 4.9686
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 917.214
Zero-point vibrational energy (Hartree): 0.126244
Internal energy at 0 K (Hartree): -437.858275
Internal energy at 298.15 K (Hartree): -437.851299
Enthalpy at 298.15 K (Hartree): -437.850355
Free energy at 298.15 K (Hartree): -437.889546
Heat capacity at 298.15 K (cal/mol K): 27.517
Atomization energy at 0 K (kcal/mol): -1608.125471917
Atomization energy at 298.15 K (kcal/mol): -1617.9685780911
Atomization enthalpy at 298.15 K (kcal/mol): -1626.858498094
Atomization free energy at 298.15 K (kcal/mol): -1497.985719746