Molecule SMILES: O=C1CNC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.06505, 1.5059, 1.17519
Dipole moment mu (Debye): 1.4073
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1000.5335
Zero-point vibrational energy (Hartree): 0.101837
Internal energy at 0 K (Hartree): -473.850699
Internal energy at 298.15 K (Hartree): -473.843395
Enthalpy at 298.15 K (Hartree): -473.842451
Free energy at 298.15 K (Hartree): -473.882819
Heat capacity at 298.15 K (cal/mol K): 27.199
Atomization energy at 0 K (kcal/mol): -1467.0382308841
Atomization energy at 298.15 K (kcal/mol): -1474.897781109
Atomization enthalpy at 298.15 K (kcal/mol): -1482.601709102
Atomization free energy at 298.15 K (kcal/mol): -1370.546171954