Molecule SMILES: CC1=NC2CC2OCO1
Rotational constants A, B, C (GHz): 2.87113, 1.57666, 1.1276
Dipole moment mu (Debye): 1.2064
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1093.8472
Zero-point vibrational energy (Hartree): 0.148315
Internal energy at 0 K (Hartree): -439.075449
Internal energy at 298.15 K (Hartree): -439.067463
Enthalpy at 298.15 K (Hartree): -439.066519
Free energy at 298.15 K (Hartree): -439.108039
Heat capacity at 298.15 K (cal/mol K): 30.497
Atomization energy at 0 K (kcal/mol): -1744.061491569
Atomization energy at 298.15 K (kcal/mol): -1755.047919141
Atomization enthalpy at 298.15 K (kcal/mol): -1765.123831154
Atomization free energy at 298.15 K (kcal/mol): -1621.3784619971