Molecule SMILES: CCC1C(C)C1(C)C
Rotational constants A, B, C (GHz): 2.65787, 1.39947, 1.23438
Dipole moment mu (Debye): 0.0725
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1193.937
Zero-point vibrational energy (Hartree): 0.221423
Internal energy at 0 K (Hartree): -314.274749
Internal energy at 298.15 K (Hartree): -314.264422
Enthalpy at 298.15 K (Hartree): -314.263478
Free energy at 298.15 K (Hartree): -314.309185
Heat capacity at 298.15 K (cal/mol K): 38.364
Atomization energy at 0 K (kcal/mol): -2193.900103345
Atomization energy at 298.15 K (kcal/mol): -2208.7501038301
Atomization enthalpy at 298.15 K (kcal/mol): -2222.384619382
Atomization free energy at 298.15 K (kcal/mol): -2035.5243618531