Molecule SMILES: OC1C2CC(C2)C11CO1
Rotational constants A, B, C (GHz): 2.45635, 1.85238, 1.39483
Dipole moment mu (Debye): 2.1442
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 986.1011
Zero-point vibrational energy (Hartree): 0.160635
Internal energy at 0 K (Hartree): -422.988238
Internal energy at 298.15 K (Hartree): -422.980783
Enthalpy at 298.15 K (Hartree): -422.979839
Free energy at 298.15 K (Hartree): -423.019796
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1837.9399755141
Atomization energy at 298.15 K (kcal/mol): -1850.148790618
Atomization enthalpy at 298.15 K (kcal/mol): -1860.817698636
Atomization free energy at 298.15 K (kcal/mol): -1708.231982687