Molecule SMILES: CC12COC(=N)C1CO2
Rotational constants A, B, C (GHz): 2.8445, 1.55879, 1.28555
Dipole moment mu (Debye): 2.4238
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1035.3979
Zero-point vibrational energy (Hartree): 0.148491
Internal energy at 0 K (Hartree): -439.092248
Internal energy at 298.15 K (Hartree): -439.084297
Enthalpy at 298.15 K (Hartree): -439.083353
Free energy at 298.15 K (Hartree): -439.124866
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1754.60301526
Atomization energy at 298.15 K (kcal/mol): -1765.611405647
Atomization enthalpy at 298.15 K (kcal/mol): -1775.68731766
Atomization free energy at 298.15 K (kcal/mol): -1631.93755594