Molecule SMILES: CC1C2OC(C=O)=NC12
Rotational constants A, B, C (GHz): 3.49118, 1.19994, 1.1559
Dipole moment mu (Debye): 4.0683
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1111.0765
Zero-point vibrational energy (Hartree): 0.123712
Internal energy at 0 K (Hartree): -437.883957
Internal energy at 298.15 K (Hartree): -437.87598
Enthalpy at 298.15 K (Hartree): -437.875036
Free energy at 298.15 K (Hartree): -437.91686
Heat capacity at 298.15 K (cal/mol K): 29.134
Atomization energy at 0 K (kcal/mol): -1624.2411580551
Atomization energy at 298.15 K (kcal/mol): -1633.4561277201
Atomization enthalpy at 298.15 K (kcal/mol): -1642.346047723
Atomization free energy at 298.15 K (kcal/mol): -1515.125500572