Molecule SMILES: CCCCc1[nH]ncn1
Rotational constants A, B, C (GHz): 5.53868, 0.66732, 0.63629
Dipole moment mu (Debye): 3.0984
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1802.4753
Zero-point vibrational energy (Hartree): 0.173044
Internal energy at 0 K (Hartree): -399.370429
Internal energy at 298.15 K (Hartree): -399.361297
Enthalpy at 298.15 K (Hartree): -399.360353
Free energy at 298.15 K (Hartree): -399.406102
Heat capacity at 298.15 K (cal/mol K): 32.487
Atomization energy at 0 K (kcal/mol): -1904.622219399
Atomization energy at 298.15 K (kcal/mol): -1916.666627145
Atomization enthalpy at 298.15 K (kcal/mol): -1927.928531168
Atomization free energy at 298.15 K (kcal/mol): -1770.398671808