Molecule SMILES: C1C2C1C1=CCCCC21
Rotational constants A, B, C (GHz): 3.23032, 1.48566, 1.2005
Dipole moment mu (Debye): 0.4143
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1102.8508
Zero-point vibrational energy (Hartree): 0.185611
Internal energy at 0 K (Hartree): -349.931621
Internal energy at 298.15 K (Hartree): -349.924154
Enthalpy at 298.15 K (Hartree): -349.92321
Free energy at 298.15 K (Hartree): -349.963455
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -2075.4213840731
Atomization energy at 298.15 K (kcal/mol): -2089.4010295751
Atomization enthalpy at 298.15 K (kcal/mol): -2101.255929603
Atomization free energy at 298.15 K (kcal/mol): -1933.0276693021