Molecule SMILES: COCC1CC1
Rotational constants A, B, C (GHz): 11.38234, 1.74877, 1.65851
Dipole moment mu (Debye): 0.9417
Isotropic polarizability alpha (Bohr^3): 57.75
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 774.9385
Zero-point vibrational energy (Hartree): 0.142346
Internal energy at 0 K (Hartree): -271.606364
Internal energy at 298.15 K (Hartree): -271.599345
Enthalpy at 298.15 K (Hartree): -271.598401
Free energy at 298.15 K (Hartree): -271.637363
Heat capacity at 298.15 K (cal/mol K): 24.416
Atomization energy at 0 K (kcal/mol): -1446.530609255
Atomization energy at 298.15 K (kcal/mol): -1456.346105033
Atomization enthalpy at 298.15 K (kcal/mol): -1465.237907563
Atomization free energy at 298.15 K (kcal/mol): -1344.109217784