Molecule SMILES: CC1C=CC2C3CC1C23
Rotational constants A, B, C (GHz): 2.89127, 1.72552, 1.34737
Dipole moment mu (Debye): 0.4161
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1030.7716
Zero-point vibrational energy (Hartree): 0.185353
Internal energy at 0 K (Hartree): -349.94483
Internal energy at 298.15 K (Hartree): -349.937485
Enthalpy at 298.15 K (Hartree): -349.93654
Free energy at 298.15 K (Hartree): -349.976074
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -2083.7101504541
Atomization energy at 298.15 K (kcal/mol): -2097.7663520541
Atomization enthalpy at 298.15 K (kcal/mol): -2109.620624573
Atomization free energy at 298.15 K (kcal/mol): -1940.946205373