Molecule SMILES: O=C1C2NC3C2COC13
Rotational constants A, B, C (GHz): 2.46885, 2.25424, 1.64292
Dipole moment mu (Debye): 4.3927
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 850.1016
Zero-point vibrational energy (Hartree): 0.127503
Internal energy at 0 K (Hartree): -437.855692
Internal energy at 298.15 K (Hartree): -437.849451
Enthalpy at 298.15 K (Hartree): -437.848506
Free energy at 298.15 K (Hartree): -437.886223
Heat capacity at 298.15 K (cal/mol K): 25.489
Atomization energy at 0 K (kcal/mol): -1606.50461617
Atomization energy at 298.15 K (kcal/mol): -1616.8089414591
Atomization enthalpy at 298.15 K (kcal/mol): -1625.698233953
Atomization free energy at 298.15 K (kcal/mol): -1495.900507339