Molecule SMILES: OC1(C#N)C2C3OC3C12
Rotational constants A, B, C (GHz): 4.26046, 1.3274, 1.18037
Dipole moment mu (Debye): 5.4099
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 998.9597
Zero-point vibrational energy (Hartree): 0.099866
Internal energy at 0 K (Hartree): -436.599188
Internal energy at 298.15 K (Hartree): -436.592122
Enthalpy at 298.15 K (Hartree): -436.591178
Free energy at 298.15 K (Hartree): -436.63049
Heat capacity at 298.15 K (cal/mol K): 27.953
Atomization energy at 0 K (kcal/mol): -1445.8886675481
Atomization energy at 298.15 K (kcal/mol): -1453.898192424
Atomization enthalpy at 298.15 K (kcal/mol): -1461.602120417
Atomization free energy at 298.15 K (kcal/mol): -1349.1393299281