Molecule SMILES: O=C1NC23CC(OC2)C13
Rotational constants A, B, C (GHz): 3.55045, 1.46122, 1.4116
Dipole moment mu (Debye): 3.1701
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 947.6969
Zero-point vibrational energy (Hartree): 0.125934
Internal energy at 0 K (Hartree): -437.795869
Internal energy at 298.15 K (Hartree): -437.789374
Enthalpy at 298.15 K (Hartree): -437.78843
Free energy at 298.15 K (Hartree): -437.82661
Heat capacity at 298.15 K (cal/mol K): 26.764
Atomization energy at 0 K (kcal/mol): -1568.965145263
Atomization energy at 298.15 K (kcal/mol): -1579.1100832661
Atomization enthalpy at 298.15 K (kcal/mol): -1588.000003269
Atomization free energy at 298.15 K (kcal/mol): -1458.492813322