Molecule SMILES: C1C2CC1C21CC=CC1
Rotational constants A, B, C (GHz): 3.7028, 1.42232, 1.18443
Dipole moment mu (Debye): 0.0083
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1097.9127
Zero-point vibrational energy (Hartree): 0.185188
Internal energy at 0 K (Hartree): -349.912721
Internal energy at 298.15 K (Hartree): -349.905525
Enthalpy at 298.15 K (Hartree): -349.904581
Free energy at 298.15 K (Hartree): -349.944498
Heat capacity at 298.15 K (cal/mol K): 30.017
Atomization energy at 0 K (kcal/mol): -2063.561463973
Atomization energy at 298.15 K (kcal/mol): -2077.7111644141
Atomization enthalpy at 298.15 K (kcal/mol): -2089.566064442
Atomization free energy at 298.15 K (kcal/mol): -1921.1319811891