Molecule SMILES: CC1CC(C=O)N2CC12
Rotational constants A, B, C (GHz): 2.89923, 1.28288, 1.06152
Dipole moment mu (Debye): 2.2583
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1194.4766
Zero-point vibrational energy (Hartree): 0.171184
Internal energy at 0 K (Hartree): -403.143619
Internal energy at 298.15 K (Hartree): -403.135099
Enthalpy at 298.15 K (Hartree): -403.134155
Free energy at 298.15 K (Hartree): -403.17709
Heat capacity at 298.15 K (cal/mol K): 32.304
Atomization energy at 0 K (kcal/mol): -1923.1720129481
Atomization energy at 298.15 K (kcal/mol): -1935.6010837111
Atomization enthalpy at 298.15 K (kcal/mol): -1946.862987734
Atomization free energy at 298.15 K (kcal/mol): -1787.9268807051