Molecule SMILES: CC12OC(=N)C1C2O
Rotational constants A, B, C (GHz): 2.93009, 2.13668, 1.56472
Dipole moment mu (Debye): 2.9357
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 845.8535
Zero-point vibrational energy (Hartree): 0.117839
Internal energy at 0 K (Hartree): -399.769728
Internal energy at 298.15 K (Hartree): -399.762315
Enthalpy at 298.15 K (Hartree): -399.761371
Free energy at 298.15 K (Hartree): -399.801086
Heat capacity at 298.15 K (cal/mol K): 28.215
Atomization energy at 0 K (kcal/mol): -1456.409483442
Atomization energy at 298.15 K (kcal/mol): -1465.08918793
Atomization enthalpy at 298.15 K (kcal/mol): -1473.386739437
Atomization free energy at 298.15 K (kcal/mol): -1355.451442959