Molecule SMILES: CC1CC2CC2(C)C=C1
Rotational constants A, B, C (GHz): 3.19421, 1.22039, 1.03676
Dipole moment mu (Debye): 0.2944
Isotropic polarizability alpha (Bohr^3): 91.82
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1282.9258
Zero-point vibrational energy (Hartree): 0.206729
Internal energy at 0 K (Hartree): -351.168197
Internal energy at 298.15 K (Hartree): -351.159296
Enthalpy at 298.15 K (Hartree): -351.158351
Free energy at 298.15 K (Hartree): -351.201206
Heat capacity at 298.15 K (cal/mol K): 35.614
Atomization energy at 0 K (kcal/mol): -2223.5323333431
Atomization energy at 298.15 K (kcal/mol): -2238.3892364271
Atomization enthalpy at 298.15 K (kcal/mol): -2251.429500956
Atomization free energy at 298.15 K (kcal/mol): -2068.5049798751