Molecule SMILES: CC12OC=NC1C2C=O
Rotational constants A, B, C (GHz): 2.47304, 1.53446, 1.21757
Dipole moment mu (Debye): 3.3249
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1053.364
Zero-point vibrational energy (Hartree): 0.123646
Internal energy at 0 K (Hartree): -437.891574
Internal energy at 298.15 K (Hartree): -437.883589
Enthalpy at 298.15 K (Hartree): -437.882645
Free energy at 298.15 K (Hartree): -437.924338
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1629.020894108
Atomization energy at 298.15 K (kcal/mol): -1638.230843701
Atomization enthalpy at 298.15 K (kcal/mol): -1647.120763704
Atomization free energy at 298.15 K (kcal/mol): -1519.818012874