Molecule SMILES: CC12CC3C(CC13O)C2
Rotational constants A, B, C (GHz): 2.20994, 2.01683, 1.62016
Dipole moment mu (Debye): 1.2947
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 972.5362
Zero-point vibrational energy (Hartree): 0.18369
Internal energy at 0 K (Hartree): -387.06728
Internal energy at 298.15 K (Hartree): -387.059455
Enthalpy at 298.15 K (Hartree): -387.058511
Free energy at 298.15 K (Hartree): -387.098758
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -2023.872774741
Atomization energy at 298.15 K (kcal/mol): -2037.6271445121
Atomization enthalpy at 298.15 K (kcal/mol): -2049.48204454
Atomization free energy at 298.15 K (kcal/mol): -1880.999643094