Molecule SMILES: CC1(CCC(C1)(C)C)C
Rotational constants A, B, C (GHz): 2.52064, 1.17313, 1.11318
Dipole moment mu (Debye): 0.0324
Isotropic polarizability alpha (Bohr^3): 94.88
HOMO energy (Hartree): -0.2938
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3638
Electronic spatial extent r2 (Bohr^2): 1348.609
Zero-point vibrational energy (Hartree): 0.25172
Internal energy at 0 K (Hartree): -353.591218
Internal energy at 298.15 K (Hartree): -353.580874
Enthalpy at 298.15 K (Hartree): -353.57993
Free energy at 298.15 K (Hartree): -353.625872
Heat capacity at 298.15 K (cal/mol K): 41.417
Atomization energy at 0 K (kcal/mol): -2488.2965782041
Atomization energy at 298.15 K (kcal/mol): -2505.8021967771
Atomization enthalpy at 298.15 K (kcal/mol): -2521.215072835
Atomization free energy at 298.15 K (kcal/mol): -2307.5595534971