Molecule SMILES: CC(CC=O)OC(C)=N
Rotational constants A, B, C (GHz): 2.40012, 0.93463, 0.77138
Dipole moment mu (Debye): 3.4023
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1541.9487
Zero-point vibrational energy (Hartree): 0.167306
Internal energy at 0 K (Hartree): -440.313054
Internal energy at 298.15 K (Hartree): -440.302371
Enthalpy at 298.15 K (Hartree): -440.301426
Free energy at 298.15 K (Hartree): -440.350132
Heat capacity at 298.15 K (cal/mol K): 36.953
Atomization energy at 0 K (kcal/mol): -1892.8181476001
Atomization energy at 298.15 K (kcal/mol): -1903.889288887
Atomization enthalpy at 298.15 K (kcal/mol): -1915.150565401
Atomization free energy at 298.15 K (kcal/mol): -1759.580416648