Molecule SMILES: COCCOC(=N)C#N
Rotational constants A, B, C (GHz): 3.49724, 0.72786, 0.6304
Dipole moment mu (Debye): 3.6422
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1737.9844
Zero-point vibrational energy (Hartree): 0.134033
Internal energy at 0 K (Hartree): -455.138575
Internal energy at 298.15 K (Hartree): -455.128694
Enthalpy at 298.15 K (Hartree): -455.12775
Free energy at 298.15 K (Hartree): -455.175052
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -1635.0694533591
Atomization energy at 298.15 K (kcal/mol): -1643.977571123
Atomization enthalpy at 298.15 K (kcal/mol): -1653.4604871311
Atomization free energy at 298.15 K (kcal/mol): -1521.202925237