Molecule SMILES: O=C1NC2C3CC3OC12
Rotational constants A, B, C (GHz): 3.14537, 1.61708, 1.4561
Dipole moment mu (Debye): 4.5239
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 927.8239
Zero-point vibrational energy (Hartree): 0.126268
Internal energy at 0 K (Hartree): -437.883466
Internal energy at 298.15 K (Hartree): -437.876657
Enthalpy at 298.15 K (Hartree): -437.875713
Free energy at 298.15 K (Hartree): -437.914841
Heat capacity at 298.15 K (cal/mol K): 27.08
Atomization energy at 0 K (kcal/mol): -1623.933051136
Atomization energy at 298.15 K (kcal/mol): -1633.880951313
Atomization enthalpy at 298.15 K (kcal/mol): -1642.770871316
Atomization free energy at 298.15 K (kcal/mol): -1513.8585599011