Molecule SMILES: CCCCn1cccc1
Rotational constants A, B, C (GHz): 5.03433, 0.6772, 0.65821
Dipole moment mu (Debye): 2.2289
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1813.8303
Zero-point vibrational energy (Hartree): 0.195119
Internal energy at 0 K (Hartree): -367.255926
Internal energy at 298.15 K (Hartree): -367.246372
Enthalpy at 298.15 K (Hartree): -367.245428
Free energy at 298.15 K (Hartree): -367.292274
Heat capacity at 298.15 K (cal/mol K): 34.856
Atomization energy at 0 K (kcal/mol): -2129.97889906
Atomization energy at 298.15 K (kcal/mol): -2143.5368585141
Atomization enthalpy at 298.15 K (kcal/mol): -2155.984754547
Atomization free energy at 298.15 K (kcal/mol): -1983.4241721101