Molecule SMILES: CCC1(O)CC1(C)OC
Rotational constants A, B, C (GHz): 3.03448, 1.06585, 0.92757
Dipole moment mu (Debye): 2.3512
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1400.4057
Zero-point vibrational energy (Hartree): 0.202152
Internal energy at 0 K (Hartree): -425.408355
Internal energy at 298.15 K (Hartree): -425.397436
Enthalpy at 298.15 K (Hartree): -425.396491
Free energy at 298.15 K (Hartree): -425.44379
Heat capacity at 298.15 K (cal/mol K): 40.555
Atomization energy at 0 K (kcal/mol): -2100.881934239
Atomization energy at 298.15 K (kcal/mol): -2114.4712691431
Atomization enthalpy at 298.15 K (kcal/mol): -2127.511533672
Atomization free energy at 298.15 K (kcal/mol): -1946.864870261