Molecule SMILES: C1OC2CC=CCC=C12
Rotational constants A, B, C (GHz): 2.91905, 1.54045, 1.06243
Dipole moment mu (Debye): 1.9029
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1130.0773
Zero-point vibrational energy (Hartree): 0.161201
Internal energy at 0 K (Hartree): -385.876211
Internal energy at 298.15 K (Hartree): -385.868622
Enthalpy at 298.15 K (Hartree): -385.867678
Free energy at 298.15 K (Hartree): -385.908308
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1904.3178775341
Atomization energy at 298.15 K (kcal/mol): -1916.443233941
Atomization enthalpy at 298.15 K (kcal/mol): -1927.112141959
Atomization free energy at 298.15 K (kcal/mol): -1775.20413573