Molecule SMILES: CC1CC=C(C)C1(C)C
Rotational constants A, B, C (GHz): 2.1833, 1.51694, 1.14045
Dipole moment mu (Debye): 0.1958
Isotropic polarizability alpha (Bohr^3): 94.1
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1249.4952
Zero-point vibrational energy (Hartree): 0.22792
Internal energy at 0 K (Hartree): -352.389362
Internal energy at 298.15 K (Hartree): -352.379148
Enthalpy at 298.15 K (Hartree): -352.378204
Free energy at 298.15 K (Hartree): -352.423324
Heat capacity at 298.15 K (cal/mol K): 40.054
Atomization energy at 0 K (kcal/mol): -2361.972741414
Atomization energy at 298.15 K (kcal/mol): -2377.7828306691
Atomization enthalpy at 298.15 K (kcal/mol): -2392.009714717
Atomization free energy at 298.15 K (kcal/mol): -2194.172442251