Molecule SMILES: CC1(CC2(CC2)C=C1)C
Rotational constants A, B, C (GHz): 3.18983, 1.13556, 1.11452
Dipole moment mu (Debye): 0.1087
Isotropic polarizability alpha (Bohr^3): 92.78
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1273.3324
Zero-point vibrational energy (Hartree): 0.205422
Internal energy at 0 K (Hartree): -351.164797
Internal energy at 298.15 K (Hartree): -351.155662
Enthalpy at 298.15 K (Hartree): -351.154718
Free energy at 298.15 K (Hartree): -351.19829
Heat capacity at 298.15 K (cal/mol K): 36.541
Atomization energy at 0 K (kcal/mol): -2221.3988027431
Atomization energy at 298.15 K (kcal/mol): -2236.1088687211
Atomization enthalpy at 298.15 K (kcal/mol): -2249.149760759
Atomization free energy at 298.15 K (kcal/mol): -2066.675163631