Molecule SMILES: CC1N2CCCC12C=O
Rotational constants A, B, C (GHz): 2.47257, 1.42681, 1.20048
Dipole moment mu (Debye): 3.2665
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1135.5415
Zero-point vibrational energy (Hartree): 0.171221
Internal energy at 0 K (Hartree): -403.14818
Internal energy at 298.15 K (Hartree): -403.139413
Enthalpy at 298.15 K (Hartree): -403.138469
Free energy at 298.15 K (Hartree): -403.181695
Heat capacity at 298.15 K (cal/mol K): 32.756
Atomization energy at 0 K (kcal/mol): -1926.0340814971
Atomization energy at 298.15 K (kcal/mol): -1938.3081575371
Atomization enthalpy at 298.15 K (kcal/mol): -1949.57006156
Atomization free energy at 298.15 K (kcal/mol): -1790.81655965