Molecule SMILES: CC1C(O)C11CC(C)C1
Rotational constants A, B, C (GHz): 3.00141, 1.00617, 0.94559
Dipole moment mu (Debye): 1.4283
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1411.8337
Zero-point vibrational energy (Hartree): 0.204093
Internal energy at 0 K (Hartree): -388.26938
Internal energy at 298.15 K (Hartree): -388.259309
Enthalpy at 298.15 K (Hartree): -388.258365
Free energy at 298.15 K (Hartree): -388.304262
Heat capacity at 298.15 K (cal/mol K): 37.975
Atomization energy at 0 K (kcal/mol): -2150.3497237271
Atomization energy at 298.15 K (kcal/mol): -2164.471813772
Atomization enthalpy at 298.15 K (kcal/mol): -2177.51270581
Atomization free energy at 298.15 K (kcal/mol): -1996.241670944