Molecule SMILES: CC1OC2CC2CC1O
Rotational constants A, B, C (GHz): 2.595, 1.54945, 1.27626
Dipole moment mu (Debye): 1.8464
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1092.3089
Zero-point vibrational energy (Hartree): 0.183627
Internal energy at 0 K (Hartree): -424.219613
Internal energy at 298.15 K (Hartree): -424.211226
Enthalpy at 298.15 K (Hartree): -424.210282
Free energy at 298.15 K (Hartree): -424.252068
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -1982.7872504751
Atomization energy at 298.15 K (kcal/mol): -1996.188332679
Atomization enthalpy at 298.15 K (kcal/mol): -2008.043232707
Atomization free energy at 298.15 K (kcal/mol): -1840.2711714491