Molecule SMILES: CC1=CCC2C3OC2C13
Rotational constants A, B, C (GHz): 3.00683, 1.62252, 1.20437
Dipole moment mu (Debye): 2.0284
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1061.1465
Zero-point vibrational energy (Hartree): 0.160611
Internal energy at 0 K (Hartree): -385.841832
Internal energy at 298.15 K (Hartree): -385.834628
Enthalpy at 298.15 K (Hartree): -385.833684
Free energy at 298.15 K (Hartree): -385.873148
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1882.7447456231
Atomization energy at 298.15 K (kcal/mol): -1895.1116929951
Atomization enthalpy at 298.15 K (kcal/mol): -1905.780601013
Atomization free energy at 298.15 K (kcal/mol): -1753.1409192901