Molecule SMILES: CCC1CCCCC=C1
Rotational constants A, B, C (GHz): 2.79948, 1.07406, 0.84839
Dipole moment mu (Debye): 0.2878
Isotropic polarizability alpha (Bohr^3): 94.89
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1486.8047
Zero-point vibrational energy (Hartree): 0.230933
Internal energy at 0 K (Hartree): -352.378821
Internal energy at 298.15 K (Hartree): -352.369405
Enthalpy at 298.15 K (Hartree): -352.368461
Free energy at 298.15 K (Hartree): -352.412855
Heat capacity at 298.15 K (cal/mol K): 36.873
Atomization energy at 0 K (kcal/mol): -2355.3581690451
Atomization energy at 298.15 K (kcal/mol): -2371.6690104821
Atomization enthalpy at 298.15 K (kcal/mol): -2385.89589453
Atomization free energy at 298.15 K (kcal/mol): -2187.60305053