Molecule SMILES: O=C1OCC2(OC12)C#N
Rotational constants A, B, C (GHz): 4.22296, 1.2051, 1.08427
Dipole moment mu (Debye): 1.1737
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1043.9997
Zero-point vibrational energy (Hartree): 0.07767
Internal energy at 0 K (Hartree): -472.638336
Internal energy at 298.15 K (Hartree): -472.631309
Enthalpy at 298.15 K (Hartree): -472.630365
Free energy at 298.15 K (Hartree): -472.670131
Heat capacity at 298.15 K (cal/mol K): 25.57
Atomization energy at 0 K (kcal/mol): -1334.1211570311
Atomization energy at 298.15 K (kcal/mol): -1340.377421761
Atomization enthalpy at 298.15 K (kcal/mol): -1346.895357744
Atomization free energy at 298.15 K (kcal/mol): -1250.7961194481