Molecule SMILES: OC(COCC#N)C#N
Rotational constants A, B, C (GHz): 3.48425, 0.79677, 0.66976
Dipole moment mu (Debye): 1.6316
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.3117
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1555.6094
Zero-point vibrational energy (Hartree): 0.110675
Internal energy at 0 K (Hartree): -453.939712
Internal energy at 298.15 K (Hartree): -453.930076
Enthalpy at 298.15 K (Hartree): -453.929131
Free energy at 298.15 K (Hartree): -453.975871
Heat capacity at 298.15 K (cal/mol K): 32.409
Atomization energy at 0 K (kcal/mol): -1510.6237510061
Atomization energy at 298.15 K (kcal/mol): -1517.908502987
Atomization enthalpy at 298.15 K (kcal/mol): -1526.204799476
Atomization free energy at 298.15 K (kcal/mol): -1409.928636794