Molecule SMILES: COCC1CC1C
Rotational constants A, B, C (GHz): 5.96095, 1.31586, 1.18791
Dipole moment mu (Debye): 1.0291
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1062.8097
Zero-point vibrational energy (Hartree): 0.170466
Internal energy at 0 K (Hartree): -310.895432
Internal energy at 298.15 K (Hartree): -310.886982
Enthalpy at 298.15 K (Hartree): -310.886038
Free energy at 298.15 K (Hartree): -310.92845
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1723.7327100051
Atomization energy at 298.15 K (kcal/mol): -1735.316526145
Atomization enthalpy at 298.15 K (kcal/mol): -1745.986689181
Atomization free energy at 298.15 K (kcal/mol): -1600.080179028