Molecule SMILES: CN1CCC11CCC1=O
Rotational constants A, B, C (GHz): 2.36894, 1.50499, 1.34923
Dipole moment mu (Debye): 1.939
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1092.1484
Zero-point vibrational energy (Hartree): 0.170088
Internal energy at 0 K (Hartree): -403.132832
Internal energy at 298.15 K (Hartree): -403.12396
Enthalpy at 298.15 K (Hartree): -403.123016
Free energy at 298.15 K (Hartree): -403.16644
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1916.403073365
Atomization energy at 298.15 K (kcal/mol): -1928.6112609601
Atomization enthalpy at 298.15 K (kcal/mol): -1939.873164983
Atomization free energy at 298.15 K (kcal/mol): -1781.2439098551