Molecule SMILES: CCCC1NC1C#N
Rotational constants A, B, C (GHz): 3.79056, 1.07427, 0.90581
Dipole moment mu (Debye): 4.7356
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1295.4609
Zero-point vibrational energy (Hartree): 0.153787
Internal energy at 0 K (Hartree): -343.978435
Internal energy at 298.15 K (Hartree): -343.969728
Enthalpy at 298.15 K (Hartree): -343.968784
Free energy at 298.15 K (Hartree): -344.012399
Heat capacity at 298.15 K (cal/mol K): 30.95
Atomization energy at 0 K (kcal/mol): -1711.437298659
Atomization energy at 298.15 K (kcal/mol): -1721.971292242
Atomization enthalpy at 298.15 K (kcal/mol): -1732.047831764
Atomization free energy at 298.15 K (kcal/mol): -1592.2620443971