Molecule SMILES: CC1(O)C(N)C1(N)C#N
Rotational constants A, B, C (GHz): 2.1285, 1.46986, 1.21041
Dipole moment mu (Debye): 4.3711
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1121.1189
Zero-point vibrational energy (Hartree): 0.1459
Internal energy at 0 K (Hartree): -435.247783
Internal energy at 298.15 K (Hartree): -435.237513
Enthalpy at 298.15 K (Hartree): -435.236568
Free energy at 298.15 K (Hartree): -435.282275
Heat capacity at 298.15 K (cal/mol K): 37.604
Atomization energy at 0 K (kcal/mol): -1691.3275177361
Atomization energy at 298.15 K (kcal/mol): -1700.880087243
Atomization enthalpy at 298.15 K (kcal/mol): -1710.955371747
Atomization free energy at 298.15 K (kcal/mol): -1569.4778201161