Molecule SMILES: OC1C2C=CCC=CC12
Rotational constants A, B, C (GHz): 2.37184, 1.68797, 1.33912
Dipole moment mu (Debye): 1.5179
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1042.3379
Zero-point vibrational energy (Hartree): 0.160812
Internal energy at 0 K (Hartree): -385.877083
Internal energy at 298.15 K (Hartree): -385.869045
Enthalpy at 298.15 K (Hartree): -385.8681
Free energy at 298.15 K (Hartree): -385.909771
Heat capacity at 298.15 K (cal/mol K): 31.458
Atomization energy at 0 K (kcal/mol): -1904.8650653821
Atomization energy at 298.15 K (kcal/mol): -1916.7086702481
Atomization enthalpy at 298.15 K (kcal/mol): -1927.376950757
Atomization free energy at 298.15 K (kcal/mol): -1776.1221813971