Molecule SMILES: C1C2C=CC11CC=CC21
Rotational constants A, B, C (GHz): 3.56101, 1.74037, 1.49379
Dipole moment mu (Debye): 0.3188
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 931.3196
Zero-point vibrational energy (Hartree): 0.162407
Internal energy at 0 K (Hartree): -348.717689
Internal energy at 298.15 K (Hartree): -348.71139
Enthalpy at 298.15 K (Hartree): -348.710446
Free energy at 298.15 K (Hartree): -348.747755
Heat capacity at 298.15 K (cal/mol K): 27.976
Atomization energy at 0 K (kcal/mol): -1941.5197485991
Atomization energy at 298.15 K (kcal/mol): -1954.4552191251
Atomization enthalpy at 298.15 K (kcal/mol): -1965.124127143
Atomization free energy at 298.15 K (kcal/mol): -1811.387559688