Molecule SMILES: CC1(CCC2(C1)CC2)C
Rotational constants A, B, C (GHz): 2.95457, 1.14974, 1.11176
Dipole moment mu (Debye): 0.1563
Isotropic polarizability alpha (Bohr^3): 92.13
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1298.6594
Zero-point vibrational energy (Hartree): 0.229205
Internal energy at 0 K (Hartree): -352.369747
Internal energy at 298.15 K (Hartree): -352.360256
Enthalpy at 298.15 K (Hartree): -352.359312
Free energy at 298.15 K (Hartree): -352.403804
Heat capacity at 298.15 K (cal/mol K): 37.953
Atomization energy at 0 K (kcal/mol): -2349.6641523791
Atomization energy at 298.15 K (kcal/mol): -2365.9279306411
Atomization enthalpy at 298.15 K (kcal/mol): -2380.154814689
Atomization free energy at 298.15 K (kcal/mol): -2181.923466571