Molecule SMILES: CC1OCC1NCC=O
Rotational constants A, B, C (GHz): 3.93214, 0.71614, 0.64336
Dipole moment mu (Debye): 1.399
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1715.7498
Zero-point vibrational energy (Hartree): 0.16878
Internal energy at 0 K (Hartree): -440.258123
Internal energy at 298.15 K (Hartree): -440.248145
Enthalpy at 298.15 K (Hartree): -440.247201
Free energy at 298.15 K (Hartree): -440.294903
Heat capacity at 298.15 K (cal/mol K): 34.55
Atomization energy at 0 K (kcal/mol): -1858.3484507211
Atomization energy at 298.15 K (kcal/mol): -1869.861985853
Atomization enthalpy at 298.15 K (kcal/mol): -1881.123889876
Atomization free energy at 298.15 K (kcal/mol): -1724.9237220871