Molecule SMILES: CCCCc1cc[nH]c1
Rotational constants A, B, C (GHz): 5.13114, 0.64387, 0.61759
Dipole moment mu (Debye): 1.7856
Isotropic polarizability alpha (Bohr^3): 89.65
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1892.9543
Zero-point vibrational energy (Hartree): 0.195333
Internal energy at 0 K (Hartree): -367.260395
Internal energy at 298.15 K (Hartree): -367.250791
Enthalpy at 298.15 K (Hartree): -367.249847
Free energy at 298.15 K (Hartree): -367.29606
Heat capacity at 298.15 K (cal/mol K): 35.466
Atomization energy at 0 K (kcal/mol): -2132.7832367811
Atomization energy at 298.15 K (kcal/mol): -2146.3098207851
Atomization enthalpy at 298.15 K (kcal/mol): -2158.757716818
Atomization free energy at 298.15 K (kcal/mol): -1985.7999211841