Molecule SMILES: CC12C3C1C1CC2CC31
Rotational constants A, B, C (GHz): 2.77344, 1.89899, 1.81057
Dipole moment mu (Debye): 0.1105
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.1026
HOMO-LUMO gap (Hartree): 0.3489
Electronic spatial extent r2 (Bohr^2): 920.1405
Zero-point vibrational energy (Hartree): 0.186144
Internal energy at 0 K (Hartree): -349.947121
Internal energy at 298.15 K (Hartree): -349.940475
Enthalpy at 298.15 K (Hartree): -349.93953
Free energy at 298.15 K (Hartree): -349.977564
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -2085.147773573
Atomization energy at 298.15 K (kcal/mol): -2099.6426039641
Atomization enthalpy at 298.15 K (kcal/mol): -2111.496876483
Atomization free energy at 298.15 K (kcal/mol): -1941.881193783