Molecule SMILES: O=CC12COC1C1NC21
Rotational constants A, B, C (GHz): 2.75627, 1.69208, 1.30763
Dipole moment mu (Debye): 1.115
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 969.9114
Zero-point vibrational energy (Hartree): 0.124251
Internal energy at 0 K (Hartree): -437.80444
Internal energy at 298.15 K (Hartree): -437.797236
Enthalpy at 298.15 K (Hartree): -437.796292
Free energy at 298.15 K (Hartree): -437.836208
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1574.3435249021
Atomization energy at 298.15 K (kcal/mol): -1584.043559024
Atomization enthalpy at 298.15 K (kcal/mol): -1592.933479027
Atomization free energy at 298.15 K (kcal/mol): -1464.515644704