Molecule SMILES: CC1C=CC2C=CCC12
Rotational constants A, B, C (GHz): 2.77769, 1.62888, 1.18472
Dipole moment mu (Debye): 0.2367
Isotropic polarizability alpha (Bohr^3): 87.69
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1103.4558
Zero-point vibrational energy (Hartree): 0.185108
Internal energy at 0 K (Hartree): -349.981184
Internal energy at 298.15 K (Hartree): -349.973383
Enthalpy at 298.15 K (Hartree): -349.972439
Free energy at 298.15 K (Hartree): -350.013571
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -2106.52261264
Atomization energy at 298.15 K (kcal/mol): -2120.2926701361
Atomization enthalpy at 298.15 K (kcal/mol): -2132.147570164
Atomization free energy at 298.15 K (kcal/mol): -1964.4759103461