Molecule SMILES: CCC1NC(=O)C1OC
Rotational constants A, B, C (GHz): 2.40477, 1.21073, 0.88322
Dipole moment mu (Debye): 2.8466
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1370.6112
Zero-point vibrational energy (Hartree): 0.169387
Internal energy at 0 K (Hartree): -440.298617
Internal energy at 298.15 K (Hartree): -440.288602
Enthalpy at 298.15 K (Hartree): -440.287658
Free energy at 298.15 K (Hartree): -440.334139
Heat capacity at 298.15 K (cal/mol K): 35.397
Atomization energy at 0 K (kcal/mol): -1883.758800167
Atomization energy at 298.15 K (kcal/mol): -1895.2491174661
Atomization enthalpy at 298.15 K (kcal/mol): -1906.511021489
Atomization free energy at 298.15 K (kcal/mol): -1749.544665211