Molecule SMILES: C1C2CC=CC3CC12C3
Rotational constants A, B, C (GHz): 2.39841, 2.10735, 1.4166
Dipole moment mu (Debye): 0.0306
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 989.5272
Zero-point vibrational energy (Hartree): 0.18608
Internal energy at 0 K (Hartree): -349.922705
Internal energy at 298.15 K (Hartree): -349.915726
Enthalpy at 298.15 K (Hartree): -349.914782
Free energy at 298.15 K (Hartree): -349.953389
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -2069.8265138291
Atomization energy at 298.15 K (kcal/mol): -2084.1123837231
Atomization enthalpy at 298.15 K (kcal/mol): -2095.967283751
Atomization free energy at 298.15 K (kcal/mol): -1926.7111637081