Molecule SMILES: O=CC12COC1C(=O)N2
Rotational constants A, B, C (GHz): 3.36717, 1.34096, 1.10323
Dipole moment mu (Debye): 2.3565
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1047.674
Zero-point vibrational energy (Hartree): 0.100093
Internal energy at 0 K (Hartree): -473.81174
Internal energy at 298.15 K (Hartree): -473.804167
Enthalpy at 298.15 K (Hartree): -473.803223
Free energy at 298.15 K (Hartree): -473.844191
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1442.5911077531
Atomization energy at 298.15 K (kcal/mol): -1450.281858057
Atomization enthalpy at 298.15 K (kcal/mol): -1457.98578605
Atomization free energy at 298.15 K (kcal/mol): -1346.3067543021