Molecule SMILES: CC12CCC1OCCC2
Rotational constants A, B, C (GHz): 2.3761, 1.67882, 1.28344
Dipole moment mu (Debye): 1.2384
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1112.0403
Zero-point vibrational energy (Hartree): 0.20779
Internal energy at 0 K (Hartree): -388.296282
Internal energy at 298.15 K (Hartree): -388.288014
Enthalpy at 298.15 K (Hartree): -388.28707
Free energy at 298.15 K (Hartree): -388.328468
Heat capacity at 298.15 K (cal/mol K): 33.864
Atomization energy at 0 K (kcal/mol): -2167.2309708451
Atomization energy at 298.15 K (kcal/mol): -2182.484459617
Atomization enthalpy at 298.15 K (kcal/mol): -2195.525351655
Atomization free energy at 298.15 K (kcal/mol): -2011.431153798