Molecule SMILES: CCC1NC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.8703, 1.31407, 1.00374
Dipole moment mu (Debye): 4.2256
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1200.4642
Zero-point vibrational energy (Hartree): 0.148156
Internal energy at 0 K (Hartree): -439.109114
Internal energy at 298.15 K (Hartree): -439.100789
Enthalpy at 298.15 K (Hartree): -439.099845
Free energy at 298.15 K (Hartree): -439.14234
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1765.186582054
Atomization energy at 298.15 K (kcal/mol): -1775.9602840751
Atomization enthalpy at 298.15 K (kcal/mol): -1786.036196088
Atomization free energy at 298.15 K (kcal/mol): -1642.902648206