Molecule SMILES: CC(C)N1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.76535, 1.26453, 1.093
Dipole moment mu (Debye): 2.4059
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1205.8927
Zero-point vibrational energy (Hartree): 0.169166
Internal energy at 0 K (Hartree): -403.124071
Internal energy at 298.15 K (Hartree): -403.115058
Enthalpy at 298.15 K (Hartree): -403.114113
Free energy at 298.15 K (Hartree): -403.158056
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -1910.9054670161
Atomization energy at 298.15 K (kcal/mol): -1923.025175842
Atomization enthalpy at 298.15 K (kcal/mol): -1934.286452356
Atomization free energy at 298.15 K (kcal/mol): -1775.982874399