Molecule SMILES: CC12C3C(=O)N1CC23O
Rotational constants A, B, C (GHz): 2.65175, 1.61605, 1.35344
Dipole moment mu (Debye): 3.8501
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 988.4331
Zero-point vibrational energy (Hartree): 0.123289
Internal energy at 0 K (Hartree): -437.83849
Internal energy at 298.15 K (Hartree): -437.830608
Enthalpy at 298.15 K (Hartree): -437.829664
Free energy at 298.15 K (Hartree): -437.87062
Heat capacity at 298.15 K (cal/mol K): 30.296
Atomization energy at 0 K (kcal/mol): -1595.710206352
Atomization energy at 298.15 K (kcal/mol): -1604.984789372
Atomization enthalpy at 298.15 K (kcal/mol): -1613.874709375
Atomization free energy at 298.15 K (kcal/mol): -1486.109484412