Molecule SMILES: O=C1C2NC1C1CC2O1
Rotational constants A, B, C (GHz): 3.12188, 1.87211, 1.68718
Dipole moment mu (Debye): 4.4772
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 845.3996
Zero-point vibrational energy (Hartree): 0.126746
Internal energy at 0 K (Hartree): -437.822124
Internal energy at 298.15 K (Hartree): -437.816018
Enthalpy at 298.15 K (Hartree): -437.815074
Free energy at 298.15 K (Hartree): -437.8523
Heat capacity at 298.15 K (cal/mol K): 25.872
Atomization energy at 0 K (kcal/mol): -1585.440394058
Atomization energy at 298.15 K (kcal/mol): -1595.829433062
Atomization enthalpy at 298.15 K (kcal/mol): -1604.719353065
Atomization free energy at 298.15 K (kcal/mol): -1474.6135195321