Molecule SMILES: CCCCc1ccon1
Rotational constants A, B, C (GHz): 5.3691, 0.65494, 0.62759
Dipole moment mu (Debye): 2.8747
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1826.1366
Zero-point vibrational energy (Hartree): 0.171056
Internal energy at 0 K (Hartree): -403.157207
Internal energy at 298.15 K (Hartree): -403.148059
Enthalpy at 298.15 K (Hartree): -403.147115
Free energy at 298.15 K (Hartree): -403.192609
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1931.6986052401
Atomization energy at 298.15 K (kcal/mol): -1943.733600351
Atomization enthalpy at 298.15 K (kcal/mol): -1954.995504374
Atomization free energy at 298.15 K (kcal/mol): -1797.6651928761