Molecule SMILES: O=C1OCOC1C#N
Rotational constants A, B, C (GHz): 3.12626, 2.12175, 1.48538
Dipole moment mu (Debye): 3.7113
Isotropic polarizability alpha (Bohr^3): 50.91
HOMO energy (Hartree): -0.3044
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 794.2072
Zero-point vibrational energy (Hartree): 0.072754
Internal energy at 0 K (Hartree): -434.567836
Internal energy at 298.15 K (Hartree): -434.561213
Enthalpy at 298.15 K (Hartree): -434.560268
Free energy at 298.15 K (Hartree): -434.599283
Heat capacity at 298.15 K (cal/mol K): 22.753
Atomization energy at 0 K (kcal/mol): -1193.7298234791
Atomization energy at 298.15 K (kcal/mol): -1199.350421592
Atomization enthalpy at 298.15 K (kcal/mol): -1205.27536157
Atomization free energy at 298.15 K (kcal/mol): -1119.313531169