Molecule SMILES: CN1CCN=C1C(C)=O
Rotational constants A, B, C (GHz): 2.5612, 1.48276, 0.97431
Dipole moment mu (Debye): 2.1367
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1221.9686
Zero-point vibrational energy (Hartree): 0.158818
Internal energy at 0 K (Hartree): -419.239376
Internal energy at 298.15 K (Hartree): -419.229919
Enthalpy at 298.15 K (Hartree): -419.228975
Free energy at 298.15 K (Hartree): -419.27443
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -1834.656220917
Atomization energy at 298.15 K (kcal/mol): -1845.608135494
Atomization enthalpy at 298.15 K (kcal/mol): -1856.277043512
Atomization free energy at 298.15 K (kcal/mol): -1706.781809388