Molecule SMILES: CC1(C)CC(=O)C2CN12
Rotational constants A, B, C (GHz): 2.59072, 1.52192, 1.26141
Dipole moment mu (Debye): 2.5314
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1087.6828
Zero-point vibrational energy (Hartree): 0.170355
Internal energy at 0 K (Hartree): -403.160214
Internal energy at 298.15 K (Hartree): -403.151748
Enthalpy at 298.15 K (Hartree): -403.150804
Free energy at 298.15 K (Hartree): -403.192702
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1933.5855248031
Atomization energy at 298.15 K (kcal/mol): -1946.0484810521
Atomization enthalpy at 298.15 K (kcal/mol): -1957.310385075
Atomization free energy at 298.15 K (kcal/mol): -1797.7235512131