Molecule SMILES: CC1N2CCC2(C)C1=O
Rotational constants A, B, C (GHz): 2.16589, 1.6531, 1.30416
Dipole moment mu (Debye): 1.9691
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1101.9386
Zero-point vibrational energy (Hartree): 0.169526
Internal energy at 0 K (Hartree): -403.133916
Internal energy at 298.15 K (Hartree): -403.124803
Enthalpy at 298.15 K (Hartree): -403.123859
Free energy at 298.15 K (Hartree): -403.167797
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1917.083293121
Atomization energy at 298.15 K (kcal/mol): -1929.140251047
Atomization enthalpy at 298.15 K (kcal/mol): -1940.40215507
Atomization free energy at 298.15 K (kcal/mol): -1782.095439568