Molecule SMILES: CC(CCO)OC=N
Rotational constants A, B, C (GHz): 3.03278, 1.05855, 0.82688
Dipole moment mu (Debye): 2.6308
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1378.4362
Zero-point vibrational energy (Hartree): 0.163267
Internal energy at 0 K (Hartree): -402.195342
Internal energy at 298.15 K (Hartree): -402.185511
Enthalpy at 298.15 K (Hartree): -402.184567
Free energy at 298.15 K (Hartree): -402.230854
Heat capacity at 298.15 K (cal/mol K): 33.932
Atomization energy at 0 K (kcal/mol): -1722.80085914
Atomization energy at 298.15 K (kcal/mol): -1733.5174578421
Atomization enthalpy at 298.15 K (kcal/mol): -1744.186993369
Atomization free energy at 298.15 K (kcal/mol): -1597.7075674991