Molecule SMILES: C1CC11CC2OC2C1
Rotational constants A, B, C (GHz): 4.30261, 1.77839, 1.64548
Dipole moment mu (Debye): 1.7553
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3508
Electronic spatial extent r2 (Bohr^2): 853.9339
Zero-point vibrational energy (Hartree): 0.155281
Internal energy at 0 K (Hartree): -347.786464
Internal energy at 298.15 K (Hartree): -347.779796
Enthalpy at 298.15 K (Hartree): -347.778852
Free energy at 298.15 K (Hartree): -347.817095
Heat capacity at 298.15 K (cal/mol K): 26.996
Atomization energy at 0 K (kcal/mol): -1751.8488782591
Atomization energy at 298.15 K (kcal/mol): -1763.662990202
Atomization enthalpy at 298.15 K (kcal/mol): -1773.739529724
Atomization free energy at 298.15 K (kcal/mol): -1630.9423266661