Molecule SMILES: c1cnn(c1N)CC=O
Rotational constants A, B, C (GHz): 3.01632, 1.42757, 1.10429
Dipole moment mu (Debye): 2.1378
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1085.1298
Zero-point vibrational energy (Hartree): 0.125347
Internal energy at 0 K (Hartree): -434.088526
Internal energy at 298.15 K (Hartree): -434.080361
Enthalpy at 298.15 K (Hartree): -434.079417
Free energy at 298.15 K (Hartree): -434.121588
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1591.734936837
Atomization energy at 298.15 K (kcal/mol): -1600.831307301
Atomization enthalpy at 298.15 K (kcal/mol): -1609.721227304
Atomization free energy at 298.15 K (kcal/mol): -1482.358863119