Molecule SMILES: CCCc1c(con1)C
Rotational constants A, B, C (GHz): 2.97099, 1.01771, 0.80991
Dipole moment mu (Debye): 3.175
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1463.6857
Zero-point vibrational energy (Hartree): 0.170305
Internal energy at 0 K (Hartree): -403.162629
Internal energy at 298.15 K (Hartree): -403.153127
Enthalpy at 298.15 K (Hartree): -403.152182
Free energy at 298.15 K (Hartree): -403.197887
Heat capacity at 298.15 K (cal/mol K): 34.006
Atomization energy at 0 K (kcal/mol): -1935.100959038
Atomization energy at 298.15 K (kcal/mol): -1946.913815963
Atomization enthalpy at 298.15 K (kcal/mol): -1958.175092477
Atomization free energy at 298.15 K (kcal/mol): -1800.977185378