Molecule SMILES: CC(C)(OC=N)C1CO1
Rotational constants A, B, C (GHz): 2.29981, 1.22974, 1.03612
Dipole moment mu (Debye): 3.9932
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1267.9297
Zero-point vibrational energy (Hartree): 0.167917
Internal energy at 0 K (Hartree): -440.260143
Internal energy at 298.15 K (Hartree): -440.250158
Enthalpy at 298.15 K (Hartree): -440.249214
Free energy at 298.15 K (Hartree): -440.295153
Heat capacity at 298.15 K (cal/mol K): 36.268
Atomization energy at 0 K (kcal/mol): -1859.6160189011
Atomization energy at 298.15 K (kcal/mol): -1871.12516147
Atomization enthalpy at 298.15 K (kcal/mol): -1882.387065493
Atomization free energy at 298.15 K (kcal/mol): -1725.0805993371