Molecule SMILES: CC1N(CC11CC1)C=O
Rotational constants A, B, C (GHz): 3.05558, 1.13839, 0.92134
Dipole moment mu (Debye): 4.2698
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1307.8054
Zero-point vibrational energy (Hartree): 0.170307
Internal energy at 0 K (Hartree): -403.148681
Internal energy at 298.15 K (Hartree): -403.139597
Enthalpy at 298.15 K (Hartree): -403.138653
Free energy at 298.15 K (Hartree): -403.182962
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1926.348463506
Atomization energy at 298.15 K (kcal/mol): -1938.423619193
Atomization enthalpy at 298.15 K (kcal/mol): -1949.685523216
Atomization free energy at 298.15 K (kcal/mol): -1791.611613553