Molecule SMILES: CC1CN(C(C)=O)C1=N
Rotational constants A, B, C (GHz): 2.93113, 1.21175, 0.91244
Dipole moment mu (Debye): 0.9287
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1299.8032
Zero-point vibrational energy (Hartree): 0.158405
Internal energy at 0 K (Hartree): -419.247037
Internal energy at 298.15 K (Hartree): -419.237559
Enthalpy at 298.15 K (Hartree): -419.236615
Free energy at 298.15 K (Hartree): -419.281711
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -1839.463567366
Atomization energy at 298.15 K (kcal/mol): -1850.402304254
Atomization enthalpy at 298.15 K (kcal/mol): -1861.071212272
Atomization free energy at 298.15 K (kcal/mol): -1711.350702417