Molecule SMILES: OC1COCC2CC12
Rotational constants A, B, C (GHz): 3.03465, 2.19891, 1.47296
Dipole moment mu (Debye): 0.2209
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 872.5306
Zero-point vibrational energy (Hartree): 0.155781
Internal energy at 0 K (Hartree): -384.921952
Internal energy at 298.15 K (Hartree): -384.914775
Enthalpy at 298.15 K (Hartree): -384.913831
Free energy at 298.15 K (Hartree): -384.953105
Heat capacity at 298.15 K (cal/mol K): 28.199
Atomization energy at 0 K (kcal/mol): -1700.192964888
Atomization energy at 298.15 K (kcal/mol): -1711.6870472411
Atomization enthalpy at 298.15 K (kcal/mol): -1721.763586763
Atomization free energy at 298.15 K (kcal/mol): -1579.357949321