Molecule SMILES: CC12C3N1CC3(O)C2=O
Rotational constants A, B, C (GHz): 2.70051, 1.78577, 1.29994
Dipole moment mu (Debye): 3.2561
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 980.816
Zero-point vibrational energy (Hartree): 0.12288
Internal energy at 0 K (Hartree): -437.834537
Internal energy at 298.15 K (Hartree): -437.826562
Enthalpy at 298.15 K (Hartree): -437.825618
Free energy at 298.15 K (Hartree): -437.866656
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1593.2296632751
Atomization energy at 298.15 K (kcal/mol): -1602.4458879581
Atomization enthalpy at 298.15 K (kcal/mol): -1611.335807961
Atomization free energy at 298.15 K (kcal/mol): -1483.622038736