Molecule SMILES: C1CC2=CC=CCCC12
Rotational constants A, B, C (GHz): 2.89177, 1.49168, 1.03852
Dipole moment mu (Debye): 0.7216
Isotropic polarizability alpha (Bohr^3): 93.75
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1186.9427
Zero-point vibrational energy (Hartree): 0.185478
Internal energy at 0 K (Hartree): -349.964236
Internal energy at 298.15 K (Hartree): -349.956491
Enthalpy at 298.15 K (Hartree): -349.955546
Free energy at 298.15 K (Hartree): -349.996359
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -2095.8875901081
Atomization energy at 298.15 K (kcal/mol): -2109.6927881081
Atomization enthalpy at 298.15 K (kcal/mol): -2121.547060627
Atomization free energy at 298.15 K (kcal/mol): -1953.675225438