Molecule SMILES: OC(CC#CC#N)C#C
Rotational constants A, B, C (GHz): 7.01281, 0.58595, 0.55256
Dipole moment mu (Debye): 6.0937
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1848.2518
Zero-point vibrational energy (Hartree): 0.098217
Internal energy at 0 K (Hartree): -399.493054
Internal energy at 298.15 K (Hartree): -399.483519
Enthalpy at 298.15 K (Hartree): -399.482575
Free energy at 298.15 K (Hartree): -399.52831
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1515.964480105
Atomization energy at 298.15 K (kcal/mol): -1522.425312769
Atomization enthalpy at 298.15 K (kcal/mol): -1530.129240762
Atomization free energy at 298.15 K (kcal/mol): -1421.952336743