Molecule SMILES: CC1=CCCC1
Rotational constants A, B, C (GHz): 6.95584, 3.02672, 2.23957
Dipole moment mu (Debye): 0.2336
Isotropic polarizability alpha (Bohr^3): 62.6
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 609.4914
Zero-point vibrational energy (Hartree): 0.144201
Internal energy at 0 K (Hartree): -234.522504
Internal energy at 298.15 K (Hartree): -234.51632
Enthalpy at 298.15 K (Hartree): -234.515375
Free energy at 298.15 K (Hartree): -234.551976
Heat capacity at 298.15 K (cal/mol K): 22.921
Atomization energy at 0 K (kcal/mol): -1530.583557278
Atomization energy at 298.15 K (kcal/mol): -1540.92365058
Atomization enthalpy at 298.15 K (kcal/mol): -1549.814825601
Atomization free energy at 298.15 K (kcal/mol): -1427.459983236