Molecule SMILES: CC1C(NCC1=O)C#N
Rotational constants A, B, C (GHz): 2.42318, 1.32995, 1.18753
Dipole moment mu (Debye): 3.1728
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1120.3552
Zero-point vibrational energy (Hartree): 0.136469
Internal energy at 0 K (Hartree): -418.040422
Internal energy at 298.15 K (Hartree): -418.03183
Enthalpy at 298.15 K (Hartree): -418.030886
Free energy at 298.15 K (Hartree): -418.074099
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1710.153415245
Atomization energy at 298.15 K (kcal/mol): -1719.8710196191
Atomization enthalpy at 298.15 K (kcal/mol): -1729.353935627
Atomization free energy at 298.15 K (kcal/mol): -1594.785885595