Molecule SMILES: CC1CC2C1OCC2C
Rotational constants A, B, C (GHz): 3.17581, 1.30927, 1.13612
Dipole moment mu (Debye): 1.3966
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1203.9721
Zero-point vibrational energy (Hartree): 0.206952
Internal energy at 0 K (Hartree): -388.297267
Internal energy at 298.15 K (Hartree): -388.288431
Enthalpy at 298.15 K (Hartree): -388.287487
Free energy at 298.15 K (Hartree): -388.330555
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -2167.84906721
Atomization energy at 298.15 K (kcal/mol): -2182.7461308701
Atomization enthalpy at 298.15 K (kcal/mol): -2195.787022908
Atomization free energy at 298.15 K (kcal/mol): -2012.7407650811