Molecule SMILES: O=C1NCC2C3OC2C13
Rotational constants A, B, C (GHz): 3.17976, 1.68823, 1.25928
Dipole moment mu (Debye): 3.8783
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 962.1822
Zero-point vibrational energy (Hartree): 0.127036
Internal energy at 0 K (Hartree): -437.857381
Internal energy at 298.15 K (Hartree): -437.850789
Enthalpy at 298.15 K (Hartree): -437.849845
Free energy at 298.15 K (Hartree): -437.888452
Heat capacity at 298.15 K (cal/mol K): 26.364
Atomization energy at 0 K (kcal/mol): -1607.564478871
Atomization energy at 298.15 K (kcal/mol): -1617.6485485011
Atomization enthalpy at 298.15 K (kcal/mol): -1626.538468504
Atomization free energy at 298.15 K (kcal/mol): -1497.2992249