Molecule SMILES: C(C#N)C(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.46571, 1.27128, 1.04049
Dipole moment mu (Debye): 3.9516
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.3486
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1120.4922
Zero-point vibrational energy (Hartree): 0.075049
Internal energy at 0 K (Hartree): -431.673117
Internal energy at 298.15 K (Hartree): -431.664012
Enthalpy at 298.15 K (Hartree): -431.663067
Free energy at 298.15 K (Hartree): -431.707386
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1331.747290484
Atomization energy at 298.15 K (kcal/mol): -1336.6995915121
Atomization enthalpy at 298.15 K (kcal/mol): -1343.216899986
Atomization free energy at 298.15 K (kcal/mol): -1249.870543673