Molecule SMILES: CCCC1NC1CC#N
Rotational constants A, B, C (GHz): 4.55779, 0.6218, 0.59009
Dipole moment mu (Debye): 4.6879
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1923.607
Zero-point vibrational energy (Hartree): 0.182192
Internal energy at 0 K (Hartree): -383.268725
Internal energy at 298.15 K (Hartree): -383.258607
Enthalpy at 298.15 K (Hartree): -383.257663
Free energy at 298.15 K (Hartree): -383.305226
Heat capacity at 298.15 K (cal/mol K): 35.882
Atomization energy at 0 K (kcal/mol): -1989.4062154071
Atomization energy at 298.15 K (kcal/mol): -2001.721079532
Atomization enthalpy at 298.15 K (kcal/mol): -2013.57597956
Atomization free energy at 298.15 K (kcal/mol): -1849.324871301