Molecule SMILES: CC12OCCC1NC2=O
Rotational constants A, B, C (GHz): 2.36674, 1.70754, 1.46766
Dipole moment mu (Debye): 4.2722
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 993.4648
Zero-point vibrational energy (Hartree): 0.148533
Internal energy at 0 K (Hartree): -439.119721
Internal energy at 298.15 K (Hartree): -439.111655
Enthalpy at 298.15 K (Hartree): -439.110711
Free energy at 298.15 K (Hartree): -439.152168
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1771.8425700171
Atomization energy at 298.15 K (kcal/mol): -1782.7787968691
Atomization enthalpy at 298.15 K (kcal/mol): -1792.854708882
Atomization free energy at 298.15 K (kcal/mol): -1649.0698066581