Molecule SMILES: CC#CC#CC(O)C#N
Rotational constants A, B, C (GHz): 4.55023, 0.55144, 0.50371
Dipole moment mu (Debye): 4.7017
Isotropic polarizability alpha (Bohr^3): 90.74
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 2094.4532
Zero-point vibrational energy (Hartree): 0.098173
Internal energy at 0 K (Hartree): -399.503678
Internal energy at 298.15 K (Hartree): -399.493608
Enthalpy at 298.15 K (Hartree): -399.492664
Free energy at 298.15 K (Hartree): -399.542632
Heat capacity at 298.15 K (cal/mol K): 33.329
Atomization energy at 0 K (kcal/mol): -1522.631135721
Atomization energy at 298.15 K (kcal/mol): -1528.7562510701
Atomization enthalpy at 298.15 K (kcal/mol): -1536.460179063
Atomization free energy at 298.15 K (kcal/mol): -1430.9395206411