Molecule SMILES: OC12CCC11CC2CO1
Rotational constants A, B, C (GHz): 2.58049, 2.0605, 1.62421
Dipole moment mu (Debye): 0.9453
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 906.0648
Zero-point vibrational energy (Hartree): 0.159898
Internal energy at 0 K (Hartree): -422.928001
Internal energy at 298.15 K (Hartree): -422.920855
Enthalpy at 298.15 K (Hartree): -422.919911
Free energy at 298.15 K (Hartree): -422.958777
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1800.1407158811
Atomization energy at 298.15 K (kcal/mol): -1812.5434312661
Atomization enthalpy at 298.15 K (kcal/mol): -1823.212339284
Atomization free energy at 298.15 K (kcal/mol): -1669.942011016