Molecule SMILES: CC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.87976, 2.79189, 2.49675
Dipole moment mu (Debye): 0.2579
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0989
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 636.57
Zero-point vibrational energy (Hartree): 0.150143
Internal energy at 0 K (Hartree): -272.533448
Internal energy at 298.15 K (Hartree): -272.52758
Enthalpy at 298.15 K (Hartree): -272.526636
Free energy at 298.15 K (Hartree): -272.562685
Heat capacity at 298.15 K (cal/mol K): 23.884
Atomization energy at 0 K (kcal/mol): -1633.602964826
Atomization energy at 298.15 K (kcal/mol): -1645.030531225
Atomization enthalpy at 298.15 K (kcal/mol): -1654.514702251
Atomization free energy at 298.15 K (kcal/mol): -1521.204807764