Molecule SMILES: C1OC1C12CC1CCC2
Rotational constants A, B, C (GHz): 3.81017, 1.17176, 1.05123
Dipole moment mu (Debye): 1.7376
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1215.0615
Zero-point vibrational energy (Hartree): 0.184367
Internal energy at 0 K (Hartree): -387.073759
Internal energy at 298.15 K (Hartree): -387.065786
Enthalpy at 298.15 K (Hartree): -387.064842
Free energy at 298.15 K (Hartree): -387.106326
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -2027.938405552
Atomization energy at 298.15 K (kcal/mol): -2041.5999039911
Atomization enthalpy at 298.15 K (kcal/mol): -2053.454804019
Atomization free energy at 298.15 K (kcal/mol): -1885.748631206