Molecule SMILES: CC12C3CC1(C)C=CC23
Rotational constants A, B, C (GHz): 2.10264, 2.04802, 1.60042
Dipole moment mu (Debye): 0.5323
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 997.8094
Zero-point vibrational energy (Hartree): 0.182884
Internal energy at 0 K (Hartree): -349.94067
Internal energy at 298.15 K (Hartree): -349.932549
Enthalpy at 298.15 K (Hartree): -349.931604
Free energy at 298.15 K (Hartree): -349.972481
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -2081.0997130141
Atomization energy at 298.15 K (kcal/mol): -2094.6689676301
Atomization enthalpy at 298.15 K (kcal/mol): -2106.523240149
Atomization free energy at 298.15 K (kcal/mol): -1938.6915655361