Molecule SMILES: N#CCCC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.03491, 0.92721, 0.77328
Dipole moment mu (Debye): 3.911
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.3171
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1406.8747
Zero-point vibrational energy (Hartree): 0.11148
Internal energy at 0 K (Hartree): -416.809107
Internal energy at 298.15 K (Hartree): -416.800263
Enthalpy at 298.15 K (Hartree): -416.799318
Free energy at 298.15 K (Hartree): -416.843747
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -1565.343790824
Atomization energy at 298.15 K (kcal/mol): -1573.126157442
Atomization enthalpy at 298.15 K (kcal/mol): -1581.422453931
Atomization free energy at 298.15 K (kcal/mol): -1463.951514113