Molecule SMILES: OCC12CC3C1N2C3=O
Rotational constants A, B, C (GHz): 3.3142, 1.33498, 1.19016
Dipole moment mu (Debye): 3.7018
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1055.3752
Zero-point vibrational energy (Hartree): 0.124391
Internal energy at 0 K (Hartree): -437.837261
Internal energy at 298.15 K (Hartree): -437.829694
Enthalpy at 298.15 K (Hartree): -437.82875
Free energy at 298.15 K (Hartree): -437.869696
Heat capacity at 298.15 K (cal/mol K): 28.826
Atomization energy at 0 K (kcal/mol): -1594.9389977911
Atomization energy at 298.15 K (kcal/mol): -1604.411246146
Atomization enthalpy at 298.15 K (kcal/mol): -1613.301166149
Atomization free energy at 298.15 K (kcal/mol): -1485.5296660961