Molecule SMILES: O=CC12COC(=O)C1N2
Rotational constants A, B, C (GHz): 3.73136, 1.22076, 1.09168
Dipole moment mu (Debye): 2.0807
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1071.2418
Zero-point vibrational energy (Hartree): 0.101433
Internal energy at 0 K (Hartree): -473.842214
Internal energy at 298.15 K (Hartree): -473.834855
Enthalpy at 298.15 K (Hartree): -473.833911
Free energy at 298.15 K (Hartree): -473.874462
Heat capacity at 298.15 K (cal/mol K): 26.906
Atomization energy at 0 K (kcal/mol): -1461.7138170191
Atomization energy at 298.15 K (kcal/mol): -1469.538854249
Atomization enthalpy at 298.15 K (kcal/mol): -1477.2427822421
Atomization free energy at 298.15 K (kcal/mol): -1365.302079241