Molecule SMILES: CC12C3CC1CC23
Rotational constants A, B, C (GHz): 4.35733, 2.87744, 2.5795
Dipole moment mu (Debye): 0.4827
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.1046
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 641.0551
Zero-point vibrational energy (Hartree): 0.149997
Internal energy at 0 K (Hartree): -272.53819
Internal energy at 298.15 K (Hartree): -272.532181
Enthalpy at 298.15 K (Hartree): -272.531237
Free energy at 298.15 K (Hartree): -272.567531
Heat capacity at 298.15 K (cal/mol K): 24.165
Atomization energy at 0 K (kcal/mol): -1636.578612504
Atomization energy at 298.15 K (kcal/mol): -1647.917700134
Atomization enthalpy at 298.15 K (kcal/mol): -1657.40187116
Atomization free energy at 298.15 K (kcal/mol): -1524.245716378