Molecule SMILES: C1CCC2(C1)CC=CC2
Rotational constants A, B, C (GHz): 3.35264, 1.22089, 1.18989
Dipole moment mu (Debye): 0.1488
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1188.8367
Zero-point vibrational energy (Hartree): 0.208836
Internal energy at 0 K (Hartree): -351.187171
Internal energy at 298.15 K (Hartree): -351.178978
Enthalpy at 298.15 K (Hartree): -351.178034
Free energy at 298.15 K (Hartree): -351.220253
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -2235.438689109
Atomization energy at 298.15 K (kcal/mol): -2250.7398685651
Atomization enthalpy at 298.15 K (kcal/mol): -2263.780760603
Atomization free energy at 298.15 K (kcal/mol): -2080.4571437981