Molecule SMILES: COC(COC=N)C#N
Rotational constants A, B, C (GHz): 2.22213, 1.10875, 0.94602
Dipole moment mu (Debye): 6.0128
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1323.3881
Zero-point vibrational energy (Hartree): 0.133761
Internal energy at 0 K (Hartree): -455.130467
Internal energy at 298.15 K (Hartree): -455.120518
Enthalpy at 298.15 K (Hartree): -455.119574
Free energy at 298.15 K (Hartree): -455.166572
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -1629.9816103871
Atomization energy at 298.15 K (kcal/mol): -1638.847057539
Atomization enthalpy at 298.15 K (kcal/mol): -1648.329973547
Atomization free energy at 298.15 K (kcal/mol): -1515.881648917