Molecule SMILES: CC12CC3C1C2(C)C3=O
Rotational constants A, B, C (GHz): 2.58663, 1.76692, 1.25038
Dipole moment mu (Debye): 3.5859
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1048.4071
Zero-point vibrational energy (Hartree): 0.158217
Internal energy at 0 K (Hartree): -385.87527
Internal energy at 298.15 K (Hartree): -385.866753
Enthalpy at 298.15 K (Hartree): -385.865809
Free energy at 298.15 K (Hartree): -385.908014
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1903.7273915651
Atomization energy at 298.15 K (kcal/mol): -1915.2704196201
Atomization enthalpy at 298.15 K (kcal/mol): -1925.939327638
Atomization free energy at 298.15 K (kcal/mol): -1775.0196480841