Molecule SMILES: N=C1OCC11CN1C=O
Rotational constants A, B, C (GHz): 3.16149, 1.27027, 1.05373
Dipole moment mu (Debye): 3.8507
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1116.7686
Zero-point vibrational energy (Hartree): 0.11208
Internal energy at 0 K (Hartree): -453.92488
Internal energy at 298.15 K (Hartree): -453.916908
Enthalpy at 298.15 K (Hartree): -453.915964
Free energy at 298.15 K (Hartree): -453.957917
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1501.316537518
Atomization energy at 298.15 K (kcal/mol): -1509.645464475
Atomization enthalpy at 298.15 K (kcal/mol): -1517.942388473
Atomization free energy at 298.15 K (kcal/mol): -1398.6623402081