Molecule SMILES: CC1N(C=O)C11CCC1
Rotational constants A, B, C (GHz): 2.9969, 1.15634, 1.03254
Dipole moment mu (Debye): 3.7928
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1250.7644
Zero-point vibrational energy (Hartree): 0.169908
Internal energy at 0 K (Hartree): -403.139135
Internal energy at 298.15 K (Hartree): -403.129991
Enthalpy at 298.15 K (Hartree): -403.129047
Free energy at 298.15 K (Hartree): -403.173181
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -1920.358262592
Atomization energy at 298.15 K (kcal/mol): -1932.3957677391
Atomization enthalpy at 298.15 K (kcal/mol): -1943.657671762
Atomization free energy at 298.15 K (kcal/mol): -1785.473948024