Molecule SMILES: CC1=CNCC=CC1=O
Rotational constants A, B, C (GHz): 2.5172, 1.62316, 1.03152
Dipole moment mu (Debye): 5.4635
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 1148.0858
Zero-point vibrational energy (Hartree): 0.149142
Internal energy at 0 K (Hartree): -401.979887
Internal energy at 298.15 K (Hartree): -401.971431
Enthalpy at 298.15 K (Hartree): -401.970487
Free energy at 298.15 K (Hartree): -402.012848
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1820.7713292741
Atomization energy at 298.15 K (kcal/mol): -1831.4634551251
Atomization enthalpy at 298.15 K (kcal/mol): -1841.539367138
Atomization free energy at 298.15 K (kcal/mol): -1698.5771292131