Molecule SMILES: CCCC1C(C)C1CC
Rotational constants A, B, C (GHz): 2.75488, 0.76683, 0.71011
Dipole moment mu (Debye): 0.0444
Isotropic polarizability alpha (Bohr^3): 96.96
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1831.696
Zero-point vibrational energy (Hartree): 0.250682
Internal energy at 0 K (Hartree): -353.559116
Internal energy at 298.15 K (Hartree): -353.547531
Enthalpy at 298.15 K (Hartree): -353.546586
Free energy at 298.15 K (Hartree): -353.596491
Heat capacity at 298.15 K (cal/mol K): 42.134
Atomization energy at 0 K (kcal/mol): -2468.1522842861
Atomization energy at 298.15 K (kcal/mol): -2484.8791641901
Atomization enthalpy at 298.15 K (kcal/mol): -2500.291412739
Atomization free energy at 298.15 K (kcal/mol): -2289.1227115681