Molecule SMILES: CC1CC2CC12
Rotational constants A, B, C (GHz): 6.26967, 3.38781, 2.82139
Dipole moment mu (Debye): 0.2782
Isotropic polarizability alpha (Bohr^3): 59.74
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 545.883
Zero-point vibrational energy (Hartree): 0.143977
Internal energy at 0 K (Hartree): -234.470813
Internal energy at 298.15 K (Hartree): -234.465
Enthalpy at 298.15 K (Hartree): -234.464056
Free energy at 298.15 K (Hartree): -234.49964
Heat capacity at 298.15 K (cal/mol K): 22.557
Atomization energy at 0 K (kcal/mol): -1498.146989559
Atomization energy at 298.15 K (kcal/mol): -1508.7198887
Atomization enthalpy at 298.15 K (kcal/mol): -1517.61169123
Atomization free energy at 298.15 K (kcal/mol): -1394.618672212