Molecule SMILES: CC1(CC1)C12CC1OC2
Rotational constants A, B, C (GHz): 3.08544, 1.28543, 1.14517
Dipole moment mu (Debye): 1.8595
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1168.7768
Zero-point vibrational energy (Hartree): 0.181995
Internal energy at 0 K (Hartree): -387.032084
Internal energy at 298.15 K (Hartree): -387.023519
Enthalpy at 298.15 K (Hartree): -387.022574
Free energy at 298.15 K (Hartree): -387.065402
Heat capacity at 298.15 K (cal/mol K): 33.708
Atomization energy at 0 K (kcal/mol): -2001.7869679771
Atomization energy at 298.15 K (kcal/mol): -2015.0769810881
Atomization enthalpy at 298.15 K (kcal/mol): -2026.931253607
Atomization free energy at 298.15 K (kcal/mol): -1860.0684528901