Molecule SMILES: CCC1(CC)CC2CC12
Rotational constants A, B, C (GHz): 2.18443, 1.42781, 1.05843
Dipole moment mu (Debye): 0.2308
Isotropic polarizability alpha (Bohr^3): 91.83
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1295.6825
Zero-point vibrational energy (Hartree): 0.228784
Internal energy at 0 K (Hartree): -352.335892
Internal energy at 298.15 K (Hartree): -352.326119
Enthalpy at 298.15 K (Hartree): -352.325175
Free energy at 298.15 K (Hartree): -352.370108
Heat capacity at 298.15 K (cal/mol K): 38.183
Atomization energy at 0 K (kcal/mol): -2328.419835184
Atomization energy at 298.15 K (kcal/mol): -2344.5066559081
Atomization enthalpy at 298.15 K (kcal/mol): -2358.733539956
Atomization free energy at 298.15 K (kcal/mol): -2160.7789233071