Molecule SMILES: C1CC1COC2CC2
Rotational constants A, B, C (GHz): 6.29562, 0.89507, 0.889
Dipole moment mu (Debye): 0.9062
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1384.1161
Zero-point vibrational energy (Hartree): 0.176404
Internal energy at 0 K (Hartree): -348.963534
Internal energy at 298.15 K (Hartree): -348.955046
Enthalpy at 298.15 K (Hartree): -348.954102
Free energy at 298.15 K (Hartree): -348.997548
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1862.619276975
Atomization energy at 298.15 K (kcal/mol): -1875.068428026
Atomization enthalpy at 298.15 K (kcal/mol): -1886.330959558
Atomization free energy at 298.15 K (kcal/mol): -1730.464626557