Molecule SMILES: CC1NC1(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.14953, 1.58735, 1.06146
Dipole moment mu (Debye): 2.4622
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1136.082
Zero-point vibrational energy (Hartree): 0.123825
Internal energy at 0 K (Hartree): -434.097556
Internal energy at 298.15 K (Hartree): -434.08836
Enthalpy at 298.15 K (Hartree): -434.087416
Free energy at 298.15 K (Hartree): -434.131487
Heat capacity at 298.15 K (cal/mol K): 33.283
Atomization energy at 0 K (kcal/mol): -1597.401343107
Atomization energy at 298.15 K (kcal/mol): -1605.8507517921
Atomization enthalpy at 298.15 K (kcal/mol): -1614.740671795
Atomization free energy at 298.15 K (kcal/mol): -1488.57057471