Molecule SMILES: O=CC12C3CN1CC2O3
Rotational constants A, B, C (GHz): 2.97626, 1.54066, 1.5061
Dipole moment mu (Debye): 2.3648
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 941.1006
Zero-point vibrational energy (Hartree): 0.124472
Internal energy at 0 K (Hartree): -437.809119
Internal energy at 298.15 K (Hartree): -437.802099
Enthalpy at 298.15 K (Hartree): -437.801155
Free energy at 298.15 K (Hartree): -437.840944
Heat capacity at 298.15 K (cal/mol K): 26.912
Atomization energy at 0 K (kcal/mol): -1577.2796395131
Atomization energy at 298.15 K (kcal/mol): -1587.095135291
Atomization enthalpy at 298.15 K (kcal/mol): -1595.985055294
Atomization free energy at 298.15 K (kcal/mol): -1467.487527328