Molecule SMILES: C(C(C#N)(C#N)C#N)O
Rotational constants A, B, C (GHz): 1.74681, 1.50281, 1.31578
Dipole moment mu (Debye): 4.9482
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.3303
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1056.2589
Zero-point vibrational energy (Hartree): 0.075131
Internal energy at 0 K (Hartree): -431.66304
Internal energy at 298.15 K (Hartree): -431.653592
Enthalpy at 298.15 K (Hartree): -431.652647
Free energy at 298.15 K (Hartree): -431.697943
Heat capacity at 298.15 K (cal/mol K): 31.123
Atomization energy at 0 K (kcal/mol): -1325.4238822911
Atomization energy at 298.15 K (kcal/mol): -1330.160947732
Atomization enthalpy at 298.15 K (kcal/mol): -1336.678256206
Atomization free energy at 298.15 K (kcal/mol): -1243.9449761861