Molecule SMILES: CCCCN=C(C#N)N
Rotational constants A, B, C (GHz): 4.57875, 0.59248, 0.5809
Dipole moment mu (Debye): 5.1564
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1967.8988
Zero-point vibrational energy (Hartree): 0.169714
Internal energy at 0 K (Hartree): -399.347389
Internal energy at 298.15 K (Hartree): -399.336727
Enthalpy at 298.15 K (Hartree): -399.335783
Free energy at 298.15 K (Hartree): -399.384183
Heat capacity at 298.15 K (cal/mol K): 37.49
Atomization energy at 0 K (kcal/mol): -1890.1644120391
Atomization energy at 298.15 K (kcal/mol): -1901.2487310151
Atomization enthalpy at 298.15 K (kcal/mol): -1912.510635038
Atomization free energy at 298.15 K (kcal/mol): -1756.6443020371