Molecule SMILES: C1C2OC11C=CCC21
Rotational constants A, B, C (GHz): 4.34474, 2.20551, 1.924
Dipole moment mu (Debye): 2.2991
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 736.8422
Zero-point vibrational energy (Hartree): 0.132075
Internal energy at 0 K (Hartree): -346.505002
Internal energy at 298.15 K (Hartree): -346.499288
Enthalpy at 298.15 K (Hartree): -346.498343
Free energy at 298.15 K (Hartree): -346.53436
Heat capacity at 298.15 K (cal/mol K): 24.317
Atomization energy at 0 K (kcal/mol): -1575.571560015
Atomization energy at 298.15 K (kcal/mol): -1586.207210056
Atomization enthalpy at 298.15 K (kcal/mol): -1595.097130059
Atomization free energy at 298.15 K (kcal/mol): -1467.237151237