Molecule SMILES: CCCCc1c[nH]nn1
Rotational constants A, B, C (GHz): 5.36875, 0.65994, 0.63403
Dipole moment mu (Debye): 3.9746
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1813.3554
Zero-point vibrational energy (Hartree): 0.172058
Internal energy at 0 K (Hartree): -399.342364
Internal energy at 298.15 K (Hartree): -399.333154
Enthalpy at 298.15 K (Hartree): -399.33221
Free energy at 298.15 K (Hartree): -399.37799
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1887.011179314
Atomization energy at 298.15 K (kcal/mol): -1899.0066413581
Atomization enthalpy at 298.15 K (kcal/mol): -1910.268545381
Atomization free energy at 298.15 K (kcal/mol): -1752.7581388001