Molecule SMILES: O=C1COC2C3NC2C13
Rotational constants A, B, C (GHz): 3.11974, 1.7213, 1.27715
Dipole moment mu (Debye): 0.9564
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 956.02
Zero-point vibrational energy (Hartree): 0.126188
Internal energy at 0 K (Hartree): -437.826935
Internal energy at 298.15 K (Hartree): -437.820144
Enthalpy at 298.15 K (Hartree): -437.8192
Free energy at 298.15 K (Hartree): -437.859608
Heat capacity at 298.15 K (cal/mol K): 26.249
Atomization energy at 0 K (kcal/mol): -1588.4593398571
Atomization energy at 298.15 K (kcal/mol): -1598.418535196
Atomization enthalpy at 298.15 K (kcal/mol): -1607.308455199
Atomization free energy at 298.15 K (kcal/mol): -1479.199355304