Molecule SMILES: CC1OCC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.25957, 1.94283, 1.30331
Dipole moment mu (Debye): 1.4787
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1043.4247
Zero-point vibrational energy (Hartree): 0.183157
Internal energy at 0 K (Hartree): -424.220962
Internal energy at 298.15 K (Hartree): -424.212635
Enthalpy at 298.15 K (Hartree): -424.211691
Free energy at 298.15 K (Hartree): -424.253191
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -1983.6337601161
Atomization energy at 298.15 K (kcal/mol): -1997.07249286
Atomization enthalpy at 298.15 K (kcal/mol): -2008.927392888
Atomization free energy at 298.15 K (kcal/mol): -1840.9758640561