Molecule SMILES: CC1OC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.75539, 1.94358, 1.32444
Dipole moment mu (Debye): 4.3323
Isotropic polarizability alpha (Bohr^3): 60.71
HOMO energy (Hartree): -0.3282
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 898.5648
Zero-point vibrational energy (Hartree): 0.081981
Internal energy at 0 K (Hartree): -377.513968
Internal energy at 298.15 K (Hartree): -377.506224
Enthalpy at 298.15 K (Hartree): -377.50528
Free energy at 298.15 K (Hartree): -377.546134
Heat capacity at 298.15 K (cal/mol K): 26.893
Atomization energy at 0 K (kcal/mol): -1284.332082935
Atomization energy at 298.15 K (kcal/mol): -1290.138423712
Atomization enthalpy at 298.15 K (kcal/mol): -1296.656987204
Atomization free energy at 298.15 K (kcal/mol): -1203.885429135