Molecule SMILES: CN1CCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.51554, 1.68665, 1.11497
Dipole moment mu (Debye): 3.7031
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1122.8841
Zero-point vibrational energy (Hartree): 0.173239
Internal energy at 0 K (Hartree): -403.181214
Internal energy at 298.15 K (Hartree): -403.172845
Enthalpy at 298.15 K (Hartree): -403.171901
Free energy at 298.15 K (Hartree): -403.214317
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1946.763213803
Atomization energy at 298.15 K (kcal/mol): -1959.2870384251
Atomization enthalpy at 298.15 K (kcal/mol): -1970.548942448
Atomization free energy at 298.15 K (kcal/mol): -1811.287158248