Molecule SMILES: O=CC1=NC2CCC2O1
Rotational constants A, B, C (GHz): 4.2316, 1.18385, 1.05177
Dipole moment mu (Debye): 3.3846
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1134.2346
Zero-point vibrational energy (Hartree): 0.125147
Internal energy at 0 K (Hartree): -437.894597
Internal energy at 298.15 K (Hartree): -437.887177
Enthalpy at 298.15 K (Hartree): -437.886233
Free energy at 298.15 K (Hartree): -437.927204
Heat capacity at 298.15 K (cal/mol K): 27.441
Atomization energy at 0 K (kcal/mol): -1630.917853815
Atomization energy at 298.15 K (kcal/mol): -1640.4823459931
Atomization enthalpy at 298.15 K (kcal/mol): -1649.372265996
Atomization free energy at 298.15 K (kcal/mol): -1521.616453668