Molecule SMILES: C1C2C=CC3CC=CC123
Rotational constants A, B, C (GHz): 2.9327, 1.87704, 1.35013
Dipole moment mu (Debye): 0.0478
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 978.3734
Zero-point vibrational energy (Hartree): 0.162373
Internal energy at 0 K (Hartree): -348.7641
Internal energy at 298.15 K (Hartree): -348.757344
Enthalpy at 298.15 K (Hartree): -348.7564
Free energy at 298.15 K (Hartree): -348.794873
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1970.643068798
Atomization energy at 298.15 K (kcal/mol): -1983.2917677111
Atomization enthalpy at 298.15 K (kcal/mol): -1993.960675729
Atomization free energy at 298.15 K (kcal/mol): -1840.9545287501