Molecule SMILES: CN1CC11CCCC1=O
Rotational constants A, B, C (GHz): 2.56559, 1.47256, 1.10989
Dipole moment mu (Debye): 3.8462
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1165.0062
Zero-point vibrational energy (Hartree): 0.171039
Internal energy at 0 K (Hartree): -403.152446
Internal energy at 298.15 K (Hartree): -403.143829
Enthalpy at 298.15 K (Hartree): -403.142885
Free energy at 298.15 K (Hartree): -403.185726
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1928.711034891
Atomization energy at 298.15 K (kcal/mol): -1941.079237281
Atomization enthalpy at 298.15 K (kcal/mol): -1952.341141304
Atomization free energy at 298.15 K (kcal/mol): -1793.346048429