Molecule SMILES: CC1C(CNC1=O)C#N
Rotational constants A, B, C (GHz): 2.93208, 1.26252, 0.938
Dipole moment mu (Debye): 2.7695
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1204.7683
Zero-point vibrational energy (Hartree): 0.137316
Internal energy at 0 K (Hartree): -418.075527
Internal energy at 298.15 K (Hartree): -418.066947
Enthalpy at 298.15 K (Hartree): -418.066003
Free energy at 298.15 K (Hartree): -418.109012
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1732.1821186901
Atomization energy at 298.15 K (kcal/mol): -1741.9072531721
Atomization enthalpy at 298.15 K (kcal/mol): -1751.3901691801
Atomization free energy at 298.15 K (kcal/mol): -1616.694107312