Molecule SMILES: CCC(C)CC1(C)CC1
Rotational constants A, B, C (GHz): 3.23294, 0.7787, 0.7651
Dipole moment mu (Debye): 0.1469
Isotropic polarizability alpha (Bohr^3): 96.28
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3405
Electronic spatial extent r2 (Bohr^2): 1727.939
Zero-point vibrational energy (Hartree): 0.250366
Internal energy at 0 K (Hartree): -353.559916
Internal energy at 298.15 K (Hartree): -353.54866
Enthalpy at 298.15 K (Hartree): -353.547716
Free energy at 298.15 K (Hartree): -353.596302
Heat capacity at 298.15 K (cal/mol K): 42.372
Atomization energy at 0 K (kcal/mol): -2468.654291486
Atomization energy at 298.15 K (kcal/mol): -2485.5876218511
Atomization enthalpy at 298.15 K (kcal/mol): -2501.000497909
Atomization free energy at 298.15 K (kcal/mol): -2289.004112367