Molecule SMILES: CN=C(C#N)OC1CC1
Rotational constants A, B, C (GHz): 3.01106, 1.02401, 0.81354
Dipole moment mu (Debye): 3.2753
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1410.9247
Zero-point vibrational energy (Hartree): 0.134089
Internal energy at 0 K (Hartree): -417.996457
Internal energy at 298.15 K (Hartree): -417.987076
Enthalpy at 298.15 K (Hartree): -417.986132
Free energy at 298.15 K (Hartree): -418.031652
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1682.5649820601
Atomization energy at 298.15 K (kcal/mol): -1691.787481833
Atomization enthalpy at 298.15 K (kcal/mol): -1701.270397841
Atomization free energy at 298.15 K (kcal/mol): -1568.150011072