Molecule SMILES: CC(C)C1(CCCC1)C
Rotational constants A, B, C (GHz): 2.64849, 1.16006, 1.02888
Dipole moment mu (Debye): 0.0907
Isotropic polarizability alpha (Bohr^3): 94.46
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3635
Electronic spatial extent r2 (Bohr^2): 1374.672
Zero-point vibrational energy (Hartree): 0.252767
Internal energy at 0 K (Hartree): -353.584762
Internal energy at 298.15 K (Hartree): -353.574339
Enthalpy at 298.15 K (Hartree): -353.573395
Free energy at 298.15 K (Hartree): -353.619628
Heat capacity at 298.15 K (cal/mol K): 40.526
Atomization energy at 0 K (kcal/mol): -2484.2453801001
Atomization energy at 298.15 K (kcal/mol): -2501.7014254621
Atomization enthalpy at 298.15 K (kcal/mol): -2517.11430152
Atomization free energy at 298.15 K (kcal/mol): -2303.641387301