Molecule SMILES: CCN1C(=N)C=CC1=O
Rotational constants A, B, C (GHz): 2.14832, 1.8441, 1.07098
Dipole moment mu (Debye): 2.6694
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1113.8845
Zero-point vibrational energy (Hartree): 0.137263
Internal energy at 0 K (Hartree): -418.071279
Internal energy at 298.15 K (Hartree): -418.062909
Enthalpy at 298.15 K (Hartree): -418.061964
Free energy at 298.15 K (Hartree): -418.104908
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1729.516460458
Atomization energy at 298.15 K (kcal/mol): -1739.37337183
Atomization enthalpy at 298.15 K (kcal/mol): -1748.855660329
Atomization free energy at 298.15 K (kcal/mol): -1614.118810376