Molecule SMILES: C1C2C=CC3CC12C=C3
Rotational constants A, B, C (GHz): 2.59551, 2.19846, 1.64112
Dipole moment mu (Debye): 0.147
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 894.805
Zero-point vibrational energy (Hartree): 0.162817
Internal energy at 0 K (Hartree): -348.723041
Internal energy at 298.15 K (Hartree): -348.71661
Enthalpy at 298.15 K (Hartree): -348.715666
Free energy at 298.15 K (Hartree): -348.753179
Heat capacity at 298.15 K (cal/mol K): 28.368
Atomization energy at 0 K (kcal/mol): -1944.8781767671
Atomization energy at 298.15 K (kcal/mol): -1957.7308161051
Atomization enthalpy at 298.15 K (kcal/mol): -1968.399724123
Atomization free energy at 298.15 K (kcal/mol): -1814.791168504