Molecule SMILES: O=C1CCOC(C1)C#N
Rotational constants A, B, C (GHz): 2.32673, 1.51634, 1.21353
Dipole moment mu (Debye): 4.0054
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1057.9465
Zero-point vibrational energy (Hartree): 0.125054
Internal energy at 0 K (Hartree): -437.917317
Internal energy at 298.15 K (Hartree): -437.909388
Enthalpy at 298.15 K (Hartree): -437.908444
Free energy at 298.15 K (Hartree): -437.950254
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -1645.1748582951
Atomization energy at 298.15 K (kcal/mol): -1654.419948392
Atomization enthalpy at 298.15 K (kcal/mol): -1663.309868395
Atomization free energy at 298.15 K (kcal/mol): -1536.080536118