Molecule SMILES: CC1(C)C2CC=CCC12
Rotational constants A, B, C (GHz): 2.76063, 1.36048, 1.24496
Dipole moment mu (Debye): 0.1347
Isotropic polarizability alpha (Bohr^3): 90.43
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1171.5368
Zero-point vibrational energy (Hartree): 0.206824
Internal energy at 0 K (Hartree): -351.168319
Internal energy at 298.15 K (Hartree): -351.159393
Enthalpy at 298.15 K (Hartree): -351.158449
Free energy at 298.15 K (Hartree): -351.201203
Heat capacity at 298.15 K (cal/mol K): 35.466
Atomization energy at 0 K (kcal/mol): -2223.608889441
Atomization energy at 298.15 K (kcal/mol): -2238.4501048001
Atomization enthalpy at 298.15 K (kcal/mol): -2251.490996838
Atomization free energy at 298.15 K (kcal/mol): -2068.5030973481