Molecule SMILES: C1C(CN1)(C#N)O
Rotational constants A, B, C (GHz): 4.67676, 2.16969, 1.92142
Dipole moment mu (Debye): 2.4548
Isotropic polarizability alpha (Bohr^3): 54.25
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 688.1963
Zero-point vibrational energy (Hartree): 0.101991
Internal energy at 0 K (Hartree): -340.610697
Internal energy at 298.15 K (Hartree): -340.603891
Enthalpy at 298.15 K (Hartree): -340.602947
Free energy at 298.15 K (Hartree): -340.641384
Heat capacity at 298.15 K (cal/mol K): 24.492
Atomization energy at 0 K (kcal/mol): -1248.53583203
Atomization energy at 298.15 K (kcal/mol): -1255.818701484
Atomization enthalpy at 298.15 K (kcal/mol): -1262.93088849
Atomization free energy at 298.15 K (kcal/mol): -1162.9172490521