Molecule SMILES: CC12CCC3(C)CC1C23
Rotational constants A, B, C (GHz): 3.00648, 1.47986, 1.29799
Dipole moment mu (Debye): 0.1854
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1121.1628
Zero-point vibrational energy (Hartree): 0.206962
Internal energy at 0 K (Hartree): -351.15409
Internal energy at 298.15 K (Hartree): -351.14574
Enthalpy at 298.15 K (Hartree): -351.144796
Free energy at 298.15 K (Hartree): -351.186067
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -2214.68006388
Atomization energy at 298.15 K (kcal/mol): -2229.8827244231
Atomization enthalpy at 298.15 K (kcal/mol): -2242.923616461
Atomization free energy at 298.15 K (kcal/mol): -2059.005121124