Molecule SMILES: CC1CCN2CC12C=O
Rotational constants A, B, C (GHz): 2.31638, 1.61875, 1.19477
Dipole moment mu (Debye): 2.9119
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1110.4873
Zero-point vibrational energy (Hartree): 0.171406
Internal energy at 0 K (Hartree): -403.151209
Internal energy at 298.15 K (Hartree): -403.142735
Enthalpy at 298.15 K (Hartree): -403.141791
Free energy at 298.15 K (Hartree): -403.184105
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -1927.934806258
Atomization energy at 298.15 K (kcal/mol): -1940.3927424351
Atomization enthalpy at 298.15 K (kcal/mol): -1951.654646458
Atomization free energy at 298.15 K (kcal/mol): -1792.32885634