Molecule SMILES: CC1=CCC2(C)CCC12
Rotational constants A, B, C (GHz): 2.58376, 1.48482, 1.19376
Dipole moment mu (Debye): 0.1851
Isotropic polarizability alpha (Bohr^3): 91.06
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1180.3326
Zero-point vibrational energy (Hartree): 0.206347
Internal energy at 0 K (Hartree): -351.174995
Internal energy at 298.15 K (Hartree): -351.166123
Enthalpy at 298.15 K (Hartree): -351.165179
Free energy at 298.15 K (Hartree): -351.207985
Heat capacity at 298.15 K (cal/mol K): 35.225
Atomization energy at 0 K (kcal/mol): -2227.7981395251
Atomization energy at 298.15 K (kcal/mol): -2242.6732403701
Atomization enthalpy at 298.15 K (kcal/mol): -2255.714132408
Atomization free energy at 298.15 K (kcal/mol): -2072.7588633861