Molecule SMILES: CN=C1OC(C#N)C1C
Rotational constants A, B, C (GHz): 3.00364, 1.11684, 0.93573
Dipole moment mu (Debye): 2.8862
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1284.5301
Zero-point vibrational energy (Hartree): 0.134635
Internal energy at 0 K (Hartree): -418.015061
Internal energy at 298.15 K (Hartree): -418.005666
Enthalpy at 298.15 K (Hartree): -418.004721
Free energy at 298.15 K (Hartree): -418.049957
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -1694.239159496
Atomization energy at 298.15 K (kcal/mol): -1703.452874143
Atomization enthalpy at 298.15 K (kcal/mol): -1712.935162642
Atomization free energy at 298.15 K (kcal/mol): -1579.636563317