Molecule SMILES: CCCCn1cnnn1
Rotational constants A, B, C (GHz): 5.49838, 0.68565, 0.66611
Dipole moment mu (Debye): 6.0552
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1728.7239
Zero-point vibrational energy (Hartree): 0.160148
Internal energy at 0 K (Hartree): -415.379977
Internal energy at 298.15 K (Hartree): -415.370992
Enthalpy at 298.15 K (Hartree): -415.370048
Free energy at 298.15 K (Hartree): -415.41543
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1762.009503987
Atomization energy at 298.15 K (kcal/mol): -1773.2569753031
Atomization enthalpy at 298.15 K (kcal/mol): -1783.925883321
Atomization free energy at 298.15 K (kcal/mol): -1634.0252783831