Molecule SMILES: C1CC11CC2CC2CO1
Rotational constants A, B, C (GHz): 2.98984, 1.49712, 1.295
Dipole moment mu (Debye): 1.1378
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1074.3742
Zero-point vibrational energy (Hartree): 0.184645
Internal energy at 0 K (Hartree): -387.068325
Internal energy at 298.15 K (Hartree): -387.060638
Enthalpy at 298.15 K (Hartree): -387.059694
Free energy at 298.15 K (Hartree): -387.100158
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -2024.5285216461
Atomization energy at 298.15 K (kcal/mol): -2038.3694876591
Atomization enthalpy at 298.15 K (kcal/mol): -2050.224387687
Atomization free energy at 298.15 K (kcal/mol): -1881.8781556941