Molecule SMILES: OC1CC2C=CCCC12
Rotational constants A, B, C (GHz): 3.0193, 1.37573, 1.06928
Dipole moment mu (Debye): 1.3632
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1168.639
Zero-point vibrational energy (Hartree): 0.185115
Internal energy at 0 K (Hartree): -387.095175
Internal energy at 298.15 K (Hartree): -387.087218
Enthalpy at 298.15 K (Hartree): -387.086274
Free energy at 298.15 K (Hartree): -387.127386
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -2041.377138296
Atomization energy at 298.15 K (kcal/mol): -2055.048676879
Atomization enthalpy at 298.15 K (kcal/mol): -2066.903576907
Atomization free energy at 298.15 K (kcal/mol): -1898.9639707461