Molecule SMILES: CCN1CC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.95227, 1.25843, 0.96441
Dipole moment mu (Debye): 3.2376
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1257.8797
Zero-point vibrational energy (Hartree): 0.171217
Internal energy at 0 K (Hartree): -403.152975
Internal energy at 298.15 K (Hartree): -403.144474
Enthalpy at 298.15 K (Hartree): -403.14353
Free energy at 298.15 K (Hartree): -403.186192
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -1929.0429871521
Atomization energy at 298.15 K (kcal/mol): -1941.483980586
Atomization enthalpy at 298.15 K (kcal/mol): -1952.745884609
Atomization free energy at 298.15 K (kcal/mol): -1793.638467623