Molecule SMILES: CCCC1CC(C1)OC
Rotational constants A, B, C (GHz): 4.87719, 0.61496, 0.60502
Dipole moment mu (Debye): 1.001
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 2002.9873
Zero-point vibrational energy (Hartree): 0.227723
Internal energy at 0 K (Hartree): -389.479963
Internal energy at 298.15 K (Hartree): -389.469298
Enthalpy at 298.15 K (Hartree): -389.468354
Free energy at 298.15 K (Hartree): -389.516369
Heat capacity at 298.15 K (cal/mol K): 38.834
Atomization energy at 0 K (kcal/mol): -2282.1498315601
Atomization energy at 298.15 K (kcal/mol): -2297.6762867471
Atomization enthalpy at 298.15 K (kcal/mol): -2311.903170795
Atomization free energy at 298.15 K (kcal/mol): -2115.6271407211