Molecule SMILES: CCC1(C)OC2CC2O1
Rotational constants A, B, C (GHz): 3.14425, 1.27723, 1.19394
Dipole moment mu (Debye): 0.8814
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1169.3562
Zero-point vibrational energy (Hartree): 0.180885
Internal energy at 0 K (Hartree): -424.218713
Internal energy at 298.15 K (Hartree): -424.20974
Enthalpy at 298.15 K (Hartree): -424.208795
Free energy at 298.15 K (Hartree): -424.252156
Heat capacity at 298.15 K (cal/mol K): 34.807
Atomization energy at 0 K (kcal/mol): -1982.2224923751
Atomization energy at 298.15 K (kcal/mol): -1995.255854305
Atomization enthalpy at 298.15 K (kcal/mol): -2007.1101268241
Atomization free energy at 298.15 K (kcal/mol): -1840.326392241