Molecule SMILES: CCC1C2CC1C1CC21
Rotational constants A, B, C (GHz): 3.22944, 1.2415, 1.13733
Dipole moment mu (Debye): 0.1457
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.3433
Electronic spatial extent r2 (Bohr^2): 1220.804
Zero-point vibrational energy (Hartree): 0.208391
Internal energy at 0 K (Hartree): -351.117221
Internal energy at 298.15 K (Hartree): -351.109293
Enthalpy at 298.15 K (Hartree): -351.108348
Free energy at 298.15 K (Hartree): -351.149554
Heat capacity at 298.15 K (cal/mol K): 32.838
Atomization energy at 0 K (kcal/mol): -2191.544434559
Atomization energy at 298.15 K (kcal/mol): -2207.0119039001
Atomization enthalpy at 298.15 K (kcal/mol): -2220.052168429
Atomization free energy at 298.15 K (kcal/mol): -2036.0928850071