Molecule SMILES: OC12COC3=NCC1C23
Rotational constants A, B, C (GHz): 2.77955, 2.06243, 1.42862
Dipole moment mu (Debye): 2.7477
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 892.6065
Zero-point vibrational energy (Hartree): 0.125382
Internal energy at 0 K (Hartree): -437.813789
Internal energy at 298.15 K (Hartree): -437.807089
Enthalpy at 298.15 K (Hartree): -437.806145
Free energy at 298.15 K (Hartree): -437.84444
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1580.210106543
Atomization energy at 298.15 K (kcal/mol): -1590.226405201
Atomization enthalpy at 298.15 K (kcal/mol): -1599.116325204
Atomization free energy at 298.15 K (kcal/mol): -1469.681298792