Molecule SMILES: CC12COC3C1N2C3=O
Rotational constants A, B, C (GHz): 2.91021, 1.74647, 1.40422
Dipole moment mu (Debye): 4.046
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 943.3357
Zero-point vibrational energy (Hartree): 0.12454
Internal energy at 0 K (Hartree): -437.863361
Internal energy at 298.15 K (Hartree): -437.856094
Enthalpy at 298.15 K (Hartree): -437.855149
Free energy at 298.15 K (Hartree): -437.894885
Heat capacity at 298.15 K (cal/mol K): 28.189
Atomization energy at 0 K (kcal/mol): -1611.3169826911
Atomization energy at 298.15 K (kcal/mol): -1620.977483746
Atomization enthalpy at 298.15 K (kcal/mol): -1629.86677624
Atomization free energy at 298.15 K (kcal/mol): -1501.335990297