Molecule SMILES: CC12C(CO)C1N1CC21
Rotational constants A, B, C (GHz): 2.41752, 1.38987, 1.06382
Dipole moment mu (Debye): 1.8529
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1200.8053
Zero-point vibrational energy (Hartree): 0.169954
Internal energy at 0 K (Hartree): -403.04347
Internal energy at 298.15 K (Hartree): -403.034628
Enthalpy at 298.15 K (Hartree): -403.033684
Free energy at 298.15 K (Hartree): -403.076869
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -1860.3276141071
Atomization energy at 298.15 K (kcal/mol): -1872.554626972
Atomization enthalpy at 298.15 K (kcal/mol): -1883.816530995
Atomization free energy at 298.15 K (kcal/mol): -1725.037301216