Molecule SMILES: OCC(C#N)C#CC#N
Rotational constants A, B, C (GHz): 3.4326, 0.72286, 0.61406
Dipole moment mu (Debye): 3.28
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.3015
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1665.5124
Zero-point vibrational energy (Hartree): 0.088269
Internal energy at 0 K (Hartree): -415.592514
Internal energy at 298.15 K (Hartree): -415.583398
Enthalpy at 298.15 K (Hartree): -415.582454
Free energy at 298.15 K (Hartree): -415.627426
Heat capacity at 298.15 K (cal/mol K): 31.008
Atomization energy at 0 K (kcal/mol): -1429.772353901
Atomization energy at 298.15 K (kcal/mol): -1435.606932583
Atomization enthalpy at 298.15 K (kcal/mol): -1442.717864571
Atomization free energy at 298.15 K (kcal/mol): -1341.9217214101