Molecule SMILES: CC1(CN=C(N)O1)C#N
Rotational constants A, B, C (GHz): 2.85785, 1.25114, 1.18574
Dipole moment mu (Debye): 3.0442
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1113.243
Zero-point vibrational energy (Hartree): 0.12463
Internal energy at 0 K (Hartree): -434.107401
Internal energy at 298.15 K (Hartree): -434.098772
Enthalpy at 298.15 K (Hartree): -434.097828
Free energy at 298.15 K (Hartree): -434.141153
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1603.579169212
Atomization energy at 298.15 K (kcal/mol): -1612.3843755
Atomization enthalpy at 298.15 K (kcal/mol): -1621.274295503
Atomization free energy at 298.15 K (kcal/mol): -1494.636076704