Molecule SMILES: CC1OC(C#N)C1C#N
Rotational constants A, B, C (GHz): 1.92923, 1.72587, 1.17401
Dipole moment mu (Debye): 5.4282
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.301
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1072.2429
Zero-point vibrational energy (Hartree): 0.111899
Internal energy at 0 K (Hartree): -416.809566
Internal energy at 298.15 K (Hartree): -416.800953
Enthalpy at 298.15 K (Hartree): -416.800009
Free energy at 298.15 K (Hartree): -416.843793
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1565.6318174551
Atomization energy at 298.15 K (kcal/mol): -1573.5591386521
Atomization enthalpy at 298.15 K (kcal/mol): -1581.85606265
Atomization free energy at 298.15 K (kcal/mol): -1463.9803795271