Molecule SMILES: CC1(C)C=CCC2CC12
Rotational constants A, B, C (GHz): 2.39942, 1.57525, 1.31181
Dipole moment mu (Debye): 0.2685
Isotropic polarizability alpha (Bohr^3): 90.51
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1129.1985
Zero-point vibrational energy (Hartree): 0.206726
Internal energy at 0 K (Hartree): -351.167963
Internal energy at 298.15 K (Hartree): -351.159194
Enthalpy at 298.15 K (Hartree): -351.15825
Free energy at 298.15 K (Hartree): -351.200609
Heat capacity at 298.15 K (cal/mol K): 35.592
Atomization energy at 0 K (kcal/mol): -2223.385496237
Atomization energy at 298.15 K (kcal/mol): -2238.3252305091
Atomization enthalpy at 298.15 K (kcal/mol): -2251.366122547
Atomization free energy at 298.15 K (kcal/mol): -2068.130357002