Molecule SMILES: C1CC1COCC2CC2
Rotational constants A, B, C (GHz): 6.08551, 0.57378, 0.56265
Dipole moment mu (Debye): 0.7355
Isotropic polarizability alpha (Bohr^3): 88
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 2065.7214
Zero-point vibrational energy (Hartree): 0.205017
Internal energy at 0 K (Hartree): -388.252401
Internal energy at 298.15 K (Hartree): -388.242538
Enthalpy at 298.15 K (Hartree): -388.241594
Free energy at 298.15 K (Hartree): -388.288755
Heat capacity at 298.15 K (cal/mol K): 35.905
Atomization energy at 0 K (kcal/mol): -2139.6952484161
Atomization energy at 298.15 K (kcal/mol): -2153.9478603331
Atomization enthalpy at 298.15 K (kcal/mol): -2166.988752371
Atomization free energy at 298.15 K (kcal/mol): -1986.510888881