Molecule SMILES: C1C2C1C1OC3CC2C13
Rotational constants A, B, C (GHz): 2.88777, 2.07315, 1.73364
Dipole moment mu (Debye): 1.7794
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 868.0185
Zero-point vibrational energy (Hartree): 0.162955
Internal energy at 0 K (Hartree): -385.849577
Internal energy at 298.15 K (Hartree): -385.843512
Enthalpy at 298.15 K (Hartree): -385.842568
Free energy at 298.15 K (Hartree): -385.879576
Heat capacity at 298.15 K (cal/mol K): 26.818
Atomization energy at 0 K (kcal/mol): -1887.6048028281
Atomization energy at 298.15 K (kcal/mol): -1900.686482951
Atomization enthalpy at 298.15 K (kcal/mol): -1911.355390969
Atomization free energy at 298.15 K (kcal/mol): -1757.174547142