Molecule SMILES: COC(CO)C(C)C#N
Rotational constants A, B, C (GHz): 2.1076, 1.21077, 0.90634
Dipole moment mu (Debye): 4.9491
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1351.9786
Zero-point vibrational energy (Hartree): 0.168712
Internal energy at 0 K (Hartree): -440.288251
Internal energy at 298.15 K (Hartree): -440.277618
Enthalpy at 298.15 K (Hartree): -440.276674
Free energy at 298.15 K (Hartree): -440.324473
Heat capacity at 298.15 K (cal/mol K): 37.285
Atomization energy at 0 K (kcal/mol): -1877.2540418731
Atomization energy at 298.15 K (kcal/mol): -1888.35655861
Atomization enthalpy at 298.15 K (kcal/mol): -1899.618462633
Atomization free energy at 298.15 K (kcal/mol): -1743.4791632171