Molecule SMILES: C1CC2OC1CCCO2
Rotational constants A, B, C (GHz): 2.40655, 1.91969, 1.43974
Dipole moment mu (Debye): 1.3344
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1000.6804
Zero-point vibrational energy (Hartree): 0.186575
Internal energy at 0 K (Hartree): -424.251193
Internal energy at 298.15 K (Hartree): -424.24388
Enthalpy at 298.15 K (Hartree): -424.242936
Free energy at 298.15 K (Hartree): -424.282674
Heat capacity at 298.15 K (cal/mol K): 30.094
Atomization energy at 0 K (kcal/mol): -2002.6039846951
Atomization energy at 298.15 K (kcal/mol): -2016.679011565
Atomization enthalpy at 298.15 K (kcal/mol): -2028.533911593
Atomization free energy at 298.15 K (kcal/mol): -1859.476711903