Molecule SMILES: CCC(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.51533, 1.79502, 1.39469
Dipole moment mu (Debye): 4.5927
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.3295
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 935.2672
Zero-point vibrational energy (Hartree): 0.104785
Internal energy at 0 K (Hartree): -378.732465
Internal energy at 298.15 K (Hartree): -378.723658
Enthalpy at 298.15 K (Hartree): -378.722714
Free energy at 298.15 K (Hartree): -378.76561
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1421.098296994
Atomization energy at 298.15 K (kcal/mol): -1428.014701192
Atomization enthalpy at 298.15 K (kcal/mol): -1435.719256694
Atomization free energy at 298.15 K (kcal/mol): -1327.895012733