Molecule SMILES: CCC1C2C3OC3C12O
Rotational constants A, B, C (GHz): 2.43908, 1.42232, 1.09249
Dipole moment mu (Debye): 0.8656
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1179.3902
Zero-point vibrational energy (Hartree): 0.156956
Internal energy at 0 K (Hartree): -422.933322
Internal energy at 298.15 K (Hartree): -422.924553
Enthalpy at 298.15 K (Hartree): -422.923609
Free energy at 298.15 K (Hartree): -422.96795
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1803.47969127
Atomization energy at 298.15 K (kcal/mol): -1814.8639595481
Atomization enthalpy at 298.15 K (kcal/mol): -1825.532867566
Atomization free energy at 298.15 K (kcal/mol): -1675.698151073