Molecule SMILES: C1CC2=CC3CC(C3)C12
Rotational constants A, B, C (GHz): 3.29063, 1.6143, 1.37602
Dipole moment mu (Debye): 0.4506
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1020.2231
Zero-point vibrational energy (Hartree): 0.18643
Internal energy at 0 K (Hartree): -349.929954
Internal energy at 298.15 K (Hartree): -349.923172
Enthalpy at 298.15 K (Hartree): -349.922227
Free energy at 298.15 K (Hartree): -349.960624
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -2074.3753265701
Atomization energy at 298.15 K (kcal/mol): -2088.7848157371
Atomization enthalpy at 298.15 K (kcal/mol): -2100.639088256
Atomization free energy at 298.15 K (kcal/mol): -1931.2511913231