Molecule SMILES: COC(=NCC#N)N
Rotational constants A, B, C (GHz): 4.5445, 1.22036, 1.0732
Dipole moment mu (Debye): 2.9325
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1089.3741
Zero-point vibrational energy (Hartree): 0.118474
Internal energy at 0 K (Hartree): -395.999086
Internal energy at 298.15 K (Hartree): -395.990369
Enthalpy at 298.15 K (Hartree): -395.989425
Free energy at 298.15 K (Hartree): -396.03272
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1439.458582825
Atomization energy at 298.15 K (kcal/mol): -1447.319388068
Atomization enthalpy at 298.15 K (kcal/mol): -1455.616939575
Atomization free energy at 298.15 K (kcal/mol): -1339.56856266