Molecule SMILES: O=C1CC2OC3C(N1)C23
Rotational constants A, B, C (GHz): 3.38782, 1.66813, 1.39536
Dipole moment mu (Debye): 4.3625
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 922.261
Zero-point vibrational energy (Hartree): 0.12696
Internal energy at 0 K (Hartree): -437.883115
Internal energy at 298.15 K (Hartree): -437.876577
Enthalpy at 298.15 K (Hartree): -437.875633
Free energy at 298.15 K (Hartree): -437.914054
Heat capacity at 298.15 K (cal/mol K): 26.582
Atomization energy at 0 K (kcal/mol): -1623.712795477
Atomization energy at 298.15 K (kcal/mol): -1633.830750593
Atomization enthalpy at 298.15 K (kcal/mol): -1642.720670596
Atomization free energy at 298.15 K (kcal/mol): -1513.364710318