Molecule SMILES: O=C1CC2NC2C2OC12
Rotational constants A, B, C (GHz): 2.85658, 1.74826, 1.28487
Dipole moment mu (Debye): 3.5239
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 963.1098
Zero-point vibrational energy (Hartree): 0.125973
Internal energy at 0 K (Hartree): -437.86004
Internal energy at 298.15 K (Hartree): -437.853144
Enthalpy at 298.15 K (Hartree): -437.8522
Free energy at 298.15 K (Hartree): -437.891408
Heat capacity at 298.15 K (cal/mol K): 27.29
Atomization energy at 0 K (kcal/mol): -1609.2330253021
Atomization energy at 298.15 K (kcal/mol): -1619.1263321961
Atomization enthalpy at 298.15 K (kcal/mol): -1628.016252199
Atomization free energy at 298.15 K (kcal/mol): -1499.154141504