Molecule SMILES: CCCCc1n[nH]nn1
Rotational constants A, B, C (GHz): 5.50293, 0.6695, 0.64809
Dipole moment mu (Debye): 1.9908
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1767.8407
Zero-point vibrational energy (Hartree): 0.160607
Internal energy at 0 K (Hartree): -415.388905
Internal energy at 298.15 K (Hartree): -415.379876
Enthalpy at 298.15 K (Hartree): -415.378932
Free energy at 298.15 K (Hartree): -415.424614
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1767.6119043391
Atomization energy at 298.15 K (kcal/mol): -1778.8317652591
Atomization enthalpy at 298.15 K (kcal/mol): -1789.5006732771
Atomization free energy at 298.15 K (kcal/mol): -1639.7883210391