Molecule SMILES: CC1C=CC2=CCCC12
Rotational constants A, B, C (GHz): 2.79534, 1.5927, 1.15428
Dipole moment mu (Debye): 0.4519
Isotropic polarizability alpha (Bohr^3): 92.67
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1124.1088
Zero-point vibrational energy (Hartree): 0.185332
Internal energy at 0 K (Hartree): -349.984597
Internal energy at 298.15 K (Hartree): -349.976835
Enthalpy at 298.15 K (Hartree): -349.97589
Free energy at 298.15 K (Hartree): -350.016566
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -2108.6643008571
Atomization energy at 298.15 K (kcal/mol): -2122.4588312041
Atomization enthalpy at 298.15 K (kcal/mol): -2134.313103723
Atomization free energy at 298.15 K (kcal/mol): -1966.3552998011