Molecule SMILES: C1C2C1C1OC3CC1C23
Rotational constants A, B, C (GHz): 3.5937, 1.8168, 1.73015
Dipole moment mu (Debye): 1.5752
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 872.1876
Zero-point vibrational energy (Hartree): 0.163484
Internal energy at 0 K (Hartree): -385.853116
Internal energy at 298.15 K (Hartree): -385.847279
Enthalpy at 298.15 K (Hartree): -385.846335
Free energy at 298.15 K (Hartree): -385.882849
Heat capacity at 298.15 K (cal/mol K): 26.387
Atomization energy at 0 K (kcal/mol): -1889.825557179
Atomization energy at 298.15 K (kcal/mol): -1903.0503093541
Atomization enthalpy at 298.15 K (kcal/mol): -1913.719217372
Atomization free energy at 298.15 K (kcal/mol): -1759.2283840991