Molecule SMILES: C(COC=O)C#CC#N
Rotational constants A, B, C (GHz): 11.9072, 0.43732, 0.43282
Dipole moment mu (Debye): 1.2161
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2973
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 2290.264
Zero-point vibrational energy (Hartree): 0.099262
Internal energy at 0 K (Hartree): -436.69136
Internal energy at 298.15 K (Hartree): -436.682077
Enthalpy at 298.15 K (Hartree): -436.681133
Free energy at 298.15 K (Hartree): -436.727448
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -1503.727427096
Atomization energy at 298.15 K (kcal/mol): -1510.345764519
Atomization enthalpy at 298.15 K (kcal/mol): -1518.049692512
Atomization free energy at 298.15 K (kcal/mol): -1409.98134755