Molecule SMILES: CN=C1CC(O1)C#N
Rotational constants A, B, C (GHz): 5.81778, 1.16222, 1.07036
Dipole moment mu (Debye): 2.9085
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1085.5194
Zero-point vibrational energy (Hartree): 0.106624
Internal energy at 0 K (Hartree): -378.72257
Internal energy at 298.15 K (Hartree): -378.714725
Enthalpy at 298.15 K (Hartree): -378.713781
Free energy at 298.15 K (Hartree): -378.755479
Heat capacity at 298.15 K (cal/mol K): 26.986
Atomization energy at 0 K (kcal/mol): -1414.889095439
Atomization energy at 298.15 K (kcal/mol): -1422.409163295
Atomization enthalpy at 298.15 K (kcal/mol): -1430.113718797
Atomization free energy at 298.15 K (kcal/mol): -1321.537719054