Molecule SMILES: CC1CN2C1=CNC2=O
Rotational constants A, B, C (GHz): 3.55714, 1.32375, 1.03571
Dipole moment mu (Debye): 4.403
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1144.9462
Zero-point vibrational energy (Hartree): 0.137585
Internal energy at 0 K (Hartree): -418.032838
Internal energy at 298.15 K (Hartree): -418.02473
Enthalpy at 298.15 K (Hartree): -418.023786
Free energy at 298.15 K (Hartree): -418.06611
Heat capacity at 298.15 K (cal/mol K): 30.109
Atomization energy at 0 K (kcal/mol): -1705.3943869891
Atomization energy at 298.15 K (kcal/mol): -1715.415705719
Atomization enthalpy at 298.15 K (kcal/mol): -1724.898621727
Atomization free energy at 298.15 K (kcal/mol): -1589.772716194