Molecule SMILES: OC1CC11CC(C1)C=O
Rotational constants A, B, C (GHz): 4.4236, 0.83168, 0.7815
Dipole moment mu (Debye): 4.1311
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1466.5015
Zero-point vibrational energy (Hartree): 0.157363
Internal energy at 0 K (Hartree): -423.001889
Internal energy at 298.15 K (Hartree): -422.992865
Enthalpy at 298.15 K (Hartree): -422.991921
Free energy at 298.15 K (Hartree): -423.036337
Heat capacity at 298.15 K (cal/mol K): 33.484
Atomization energy at 0 K (kcal/mol): -1846.5061008731
Atomization energy at 298.15 K (kcal/mol): -1857.7303543561
Atomization enthalpy at 298.15 K (kcal/mol): -1868.399262374
Atomization free energy at 298.15 K (kcal/mol): -1718.6116090561