Molecule SMILES: COC(=N)NCC#N
Rotational constants A, B, C (GHz): 4.71439, 1.0784, 1.02604
Dipole moment mu (Debye): 3.4973
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1159.557
Zero-point vibrational energy (Hartree): 0.118566
Internal energy at 0 K (Hartree): -395.992822
Internal energy at 298.15 K (Hartree): -395.98408
Enthalpy at 298.15 K (Hartree): -395.983136
Free energy at 298.15 K (Hartree): -396.027082
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1435.527866449
Atomization energy at 298.15 K (kcal/mol): -1443.372983967
Atomization enthalpy at 298.15 K (kcal/mol): -1451.670535474
Atomization free energy at 298.15 K (kcal/mol): -1336.030666918