Molecule SMILES: COC=NCC#N
Rotational constants A, B, C (GHz): 5.70895, 1.41907, 1.15293
Dipole moment mu (Debye): 1.9433
Isotropic polarizability alpha (Bohr^3): 57.8
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 965.7566
Zero-point vibrational energy (Hartree): 0.100458
Internal energy at 0 K (Hartree): -340.636306
Internal energy at 298.15 K (Hartree): -340.628407
Enthalpy at 298.15 K (Hartree): -340.627463
Free energy at 298.15 K (Hartree): -340.669428
Heat capacity at 298.15 K (cal/mol K): 25.49
Atomization energy at 0 K (kcal/mol): -1264.605710011
Atomization energy at 298.15 K (kcal/mol): -1271.202712128
Atomization enthalpy at 298.15 K (kcal/mol): -1278.314899134
Atomization free energy at 298.15 K (kcal/mol): -1180.515111448