Molecule SMILES: O=CC12NC1C1COC21
Rotational constants A, B, C (GHz): 3.50929, 1.38898, 1.19694
Dipole moment mu (Debye): 4.1424
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1032.433
Zero-point vibrational energy (Hartree): 0.124416
Internal energy at 0 K (Hartree): -437.809362
Internal energy at 298.15 K (Hartree): -437.802191
Enthalpy at 298.15 K (Hartree): -437.801247
Free energy at 298.15 K (Hartree): -437.841128
Heat capacity at 298.15 K (cal/mol K): 27.612
Atomization energy at 0 K (kcal/mol): -1577.4321242001
Atomization energy at 298.15 K (kcal/mol): -1587.152866119
Atomization enthalpy at 298.15 K (kcal/mol): -1596.042786122
Atomization free energy at 298.15 K (kcal/mol): -1467.6029889841