Molecule SMILES: CNC1C2OC2(C)C1=O
Rotational constants A, B, C (GHz): 3.03479, 1.23989, 0.97854
Dipole moment mu (Debye): 3.2819
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1245.7671
Zero-point vibrational energy (Hartree): 0.145403
Internal energy at 0 K (Hartree): -439.05011
Internal energy at 298.15 K (Hartree): -439.040842
Enthalpy at 298.15 K (Hartree): -439.039898
Free energy at 298.15 K (Hartree): -439.084378
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1728.1610410181
Atomization energy at 298.15 K (kcal/mol): -1738.343002052
Atomization enthalpy at 298.15 K (kcal/mol): -1748.418914065
Atomization free energy at 298.15 K (kcal/mol): -1606.530971548