Molecule SMILES: CC12C3CN1CC2O3
Rotational constants A, B, C (GHz): 2.99073, 2.41445, 2.38085
Dipole moment mu (Debye): 0.9827
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 736.8133
Zero-point vibrational energy (Hartree): 0.143259
Internal energy at 0 K (Hartree): -363.793966
Internal energy at 298.15 K (Hartree): -363.787517
Enthalpy at 298.15 K (Hartree): -363.786573
Free energy at 298.15 K (Hartree): -363.824098
Heat capacity at 298.15 K (cal/mol K): 25.938
Atomization energy at 0 K (kcal/mol): -1607.952279433
Atomization energy at 298.15 K (kcal/mol): -1619.014635594
Atomization enthalpy at 298.15 K (kcal/mol): -1628.498179111
Atomization free energy at 298.15 K (kcal/mol): -1493.109974816