Molecule SMILES: CC12CC3(O)CC1CC23
Rotational constants A, B, C (GHz): 2.79851, 1.65505, 1.41499
Dipole moment mu (Debye): 1.3208
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1023.1055
Zero-point vibrational energy (Hartree): 0.183597
Internal energy at 0 K (Hartree): -387.066416
Internal energy at 298.15 K (Hartree): -387.058586
Enthalpy at 298.15 K (Hartree): -387.057642
Free energy at 298.15 K (Hartree): -387.097927
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -2023.3306069651
Atomization energy at 298.15 K (kcal/mol): -2037.081839191
Atomization enthalpy at 298.15 K (kcal/mol): -2048.936739219
Atomization free energy at 298.15 K (kcal/mol): -1880.4781831151