Molecule SMILES: CC1OC11C2CC1C2O
Rotational constants A, B, C (GHz): 2.95623, 1.42803, 1.16218
Dipole moment mu (Debye): 2.8896
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1114.4496
Zero-point vibrational energy (Hartree): 0.158732
Internal energy at 0 K (Hartree): -422.955421
Internal energy at 298.15 K (Hartree): -422.94734
Enthalpy at 298.15 K (Hartree): -422.946396
Free energy at 298.15 K (Hartree): -422.987673
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1817.3470126611
Atomization energy at 298.15 K (kcal/mol): -1829.1630071311
Atomization enthalpy at 298.15 K (kcal/mol): -1839.831915149
Atomization free energy at 298.15 K (kcal/mol): -1688.0745110801