Molecule SMILES: CC1C2CC(O2)C11CO1
Rotational constants A, B, C (GHz): 2.39945, 1.84541, 1.3724
Dipole moment mu (Debye): 3.1176
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1003.8521
Zero-point vibrational energy (Hartree): 0.159773
Internal energy at 0 K (Hartree): -422.979742
Internal energy at 298.15 K (Hartree): -422.97216
Enthalpy at 298.15 K (Hartree): -422.971215
Free energy at 298.15 K (Hartree): -423.011496
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1832.6086590501
Atomization energy at 298.15 K (kcal/mol): -1844.737780511
Atomization enthalpy at 298.15 K (kcal/mol): -1855.40606102
Atomization free energy at 298.15 K (kcal/mol): -1703.0236579871