Molecule SMILES: CC12C(O)C1OC2=N
Rotational constants A, B, C (GHz): 2.68586, 2.25163, 1.68176
Dipole moment mu (Debye): 2.3052
Isotropic polarizability alpha (Bohr^3): 62.64
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 825.9158
Zero-point vibrational energy (Hartree): 0.117803
Internal energy at 0 K (Hartree): -399.76536
Internal energy at 298.15 K (Hartree): -399.757828
Enthalpy at 298.15 K (Hartree): -399.756884
Free energy at 298.15 K (Hartree): -399.796923
Heat capacity at 298.15 K (cal/mol K): 28.219
Atomization energy at 0 K (kcal/mol): -1453.66852413
Atomization energy at 298.15 K (kcal/mol): -1462.273555047
Atomization enthalpy at 298.15 K (kcal/mol): -1470.571106554
Atomization free energy at 298.15 K (kcal/mol): -1352.839122992