Molecule SMILES: CC1N2CC(C)C12C=O
Rotational constants A, B, C (GHz): 2.13373, 1.47668, 1.21662
Dipole moment mu (Debye): 3.0464
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1154.8177
Zero-point vibrational energy (Hartree): 0.169606
Internal energy at 0 K (Hartree): -403.118277
Internal energy at 298.15 K (Hartree): -403.109031
Enthalpy at 298.15 K (Hartree): -403.108087
Free energy at 298.15 K (Hartree): -403.152047
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -1907.26967987
Atomization energy at 298.15 K (kcal/mol): -1919.2431790991
Atomization enthalpy at 298.15 K (kcal/mol): -1930.505083122
Atomization free energy at 298.15 K (kcal/mol): -1772.212172818