Molecule SMILES: CCCC1CNC1C#N
Rotational constants A, B, C (GHz): 2.33957, 1.01981, 0.77422
Dipole moment mu (Debye): 4.5349
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1527.6008
Zero-point vibrational energy (Hartree): 0.183039
Internal energy at 0 K (Hartree): -383.266268
Internal energy at 298.15 K (Hartree): -383.256603
Enthalpy at 298.15 K (Hartree): -383.255659
Free energy at 298.15 K (Hartree): -383.301516
Heat capacity at 298.15 K (cal/mol K): 34.95
Atomization energy at 0 K (kcal/mol): -1987.8644257941
Atomization energy at 298.15 K (kcal/mol): -2000.463551496
Atomization enthalpy at 298.15 K (kcal/mol): -2012.318451524
Atomization free energy at 298.15 K (kcal/mol): -1846.9968129111