Molecule SMILES: CC1N(C)C11CCC1=O
Rotational constants A, B, C (GHz): 2.51748, 1.2297, 1.19046
Dipole moment mu (Debye): 3.9709
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1203.0247
Zero-point vibrational energy (Hartree): 0.168687
Internal energy at 0 K (Hartree): -403.12834
Internal energy at 298.15 K (Hartree): -403.118845
Enthalpy at 298.15 K (Hartree): -403.117901
Free energy at 298.15 K (Hartree): -403.162661
Heat capacity at 298.15 K (cal/mol K): 34.894
Atomization energy at 0 K (kcal/mol): -1913.584302937
Atomization energy at 298.15 K (kcal/mol): -1925.4015524251
Atomization enthalpy at 298.15 K (kcal/mol): -1936.663456448
Atomization free energy at 298.15 K (kcal/mol): -1778.8725533441