Molecule SMILES: CN1CCN=C1NC=O
Rotational constants A, B, C (GHz): 2.93815, 1.36653, 1.03736
Dipole moment mu (Debye): 1.9199
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1164.4541
Zero-point vibrational energy (Hartree): 0.149014
Internal energy at 0 K (Hartree): -435.301211
Internal energy at 298.15 K (Hartree): -435.292268
Enthalpy at 298.15 K (Hartree): -435.291324
Free energy at 298.15 K (Hartree): -435.335477
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -1724.854068588
Atomization energy at 298.15 K (kcal/mol): -1735.239342538
Atomization enthalpy at 298.15 K (kcal/mol): -1745.315254551
Atomization free energy at 298.15 K (kcal/mol): -1602.862553934