Molecule SMILES: CC1=C2COC2C(=O)N1
Rotational constants A, B, C (GHz): 2.23793, 1.90935, 1.10648
Dipole moment mu (Debye): 4.5507
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1064.7385
Zero-point vibrational energy (Hartree): 0.124727
Internal energy at 0 K (Hartree): -437.876605
Internal energy at 298.15 K (Hartree): -437.868782
Enthalpy at 298.15 K (Hartree): -437.867838
Free energy at 298.15 K (Hartree): -437.908996
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1619.6277118871
Atomization energy at 298.15 K (kcal/mol): -1628.9393179381
Atomization enthalpy at 298.15 K (kcal/mol): -1637.8292379411
Atomization free energy at 298.15 K (kcal/mol): -1510.190769796