Molecule SMILES: O=C1OC2C(CC#N)C12
Rotational constants A, B, C (GHz): 4.22775, 0.974, 0.93904
Dipole moment mu (Debye): 3.7416
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1219.1369
Zero-point vibrational energy (Hartree): 0.100817
Internal energy at 0 K (Hartree): -436.690082
Internal energy at 298.15 K (Hartree): -436.682493
Enthalpy at 298.15 K (Hartree): -436.681549
Free energy at 298.15 K (Hartree): -436.723145
Heat capacity at 298.15 K (cal/mol K): 27.524
Atomization energy at 0 K (kcal/mol): -1502.9254705941
Atomization energy at 298.15 K (kcal/mol): -1510.606808263
Atomization enthalpy at 298.15 K (kcal/mol): -1518.310736256
Atomization free energy at 298.15 K (kcal/mol): -1407.281176323