Molecule SMILES: CCCC1CC2COC12
Rotational constants A, B, C (GHz): 3.66904, 0.87665, 0.8182
Dipole moment mu (Debye): 1.6647
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1540.1135
Zero-point vibrational energy (Hartree): 0.206087
Internal energy at 0 K (Hartree): -388.262537
Internal energy at 298.15 K (Hartree): -388.253344
Enthalpy at 298.15 K (Hartree): -388.2524
Free energy at 298.15 K (Hartree): -388.297218
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -2146.0556796401
Atomization energy at 298.15 K (kcal/mol): -2160.7287225871
Atomization enthalpy at 298.15 K (kcal/mol): -2173.769614625
Atomization free energy at 298.15 K (kcal/mol): -1991.8214975481