Molecule SMILES: N=C1OCC1OCC#N
Rotational constants A, B, C (GHz): 3.94438, 0.88013, 0.76912
Dipole moment mu (Debye): 4.2299
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1406.2052
Zero-point vibrational energy (Hartree): 0.112025
Internal energy at 0 K (Hartree): -453.929009
Internal energy at 298.15 K (Hartree): -453.920522
Enthalpy at 298.15 K (Hartree): -453.919577
Free energy at 298.15 K (Hartree): -453.96346
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -1503.9075221791
Atomization energy at 298.15 K (kcal/mol): -1511.9132820011
Atomization enthalpy at 298.15 K (kcal/mol): -1520.20957849
Atomization free energy at 298.15 K (kcal/mol): -1402.140622595