Molecule SMILES: OCC12CC3C(N13)C2=O
Rotational constants A, B, C (GHz): 2.84776, 1.70232, 1.30416
Dipole moment mu (Debye): 2.9121
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 970.1342
Zero-point vibrational energy (Hartree): 0.124894
Internal energy at 0 K (Hartree): -437.837661
Internal energy at 298.15 K (Hartree): -437.830208
Enthalpy at 298.15 K (Hartree): -437.829264
Free energy at 298.15 K (Hartree): -437.869733
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1595.1900013911
Atomization energy at 298.15 K (kcal/mol): -1604.7337857721
Atomization enthalpy at 298.15 K (kcal/mol): -1613.623705775
Atomization free energy at 298.15 K (kcal/mol): -1485.5528839291