Molecule SMILES: CC1(CCOCC1)O
Rotational constants A, B, C (GHz): 3.28322, 1.74685, 1.53584
Dipole moment mu (Debye): 1.9773
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 932.7515
Zero-point vibrational energy (Hartree): 0.177734
Internal energy at 0 K (Hartree): -386.155699
Internal energy at 298.15 K (Hartree): -386.147691
Enthalpy at 298.15 K (Hartree): -386.146747
Free energy at 298.15 K (Hartree): -386.187271
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1846.5286911971
Atomization energy at 298.15 K (kcal/mol): -1859.278419059
Atomization enthalpy at 298.15 K (kcal/mol): -1870.540950591
Atomization free energy at 298.15 K (kcal/mol): -1712.585640129