Molecule SMILES: CC1(CC2CCN12)C=O
Rotational constants A, B, C (GHz): 3.0649, 1.33289, 1.18468
Dipole moment mu (Debye): 3.2468
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1126.0861
Zero-point vibrational energy (Hartree): 0.170112
Internal energy at 0 K (Hartree): -403.114974
Internal energy at 298.15 K (Hartree): -403.106305
Enthalpy at 298.15 K (Hartree): -403.105361
Free energy at 298.15 K (Hartree): -403.148753
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1905.1970176431
Atomization energy at 298.15 K (kcal/mol): -1917.5325895651
Atomization enthalpy at 298.15 K (kcal/mol): -1928.794493588
Atomization free energy at 298.15 K (kcal/mol): -1770.1451581721