Molecule SMILES: NC(=O)C1OC2CC12O
Rotational constants A, B, C (GHz): 2.6872, 1.39777, 1.19454
Dipole moment mu (Debye): 3.561
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1070.0453
Zero-point vibrational energy (Hartree): 0.122783
Internal energy at 0 K (Hartree): -474.995313
Internal energy at 298.15 K (Hartree): -474.986685
Enthalpy at 298.15 K (Hartree): -474.985741
Free energy at 298.15 K (Hartree): -475.029023
Heat capacity at 298.15 K (cal/mol K): 32.176
Atomization energy at 0 K (kcal/mol): -1557.4421974961
Atomization energy at 298.15 K (kcal/mol): -1566.248031293
Atomization enthalpy at 298.15 K (kcal/mol): -1575.137951296
Atomization free energy at 298.15 K (kcal/mol): -1448.576916104