Molecule SMILES: NC(=O)OC12CC1OC2
Rotational constants A, B, C (GHz): 4.14476, 1.06851, 1.00758
Dipole moment mu (Debye): 3.4512
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1188.8154
Zero-point vibrational energy (Hartree): 0.123366
Internal energy at 0 K (Hartree): -475.009511
Internal energy at 298.15 K (Hartree): -475.001157
Enthalpy at 298.15 K (Hartree): -475.000212
Free energy at 298.15 K (Hartree): -475.043351
Heat capacity at 298.15 K (cal/mol K): 30.799
Atomization energy at 0 K (kcal/mol): -1566.351570278
Atomization energy at 298.15 K (kcal/mol): -1575.329341541
Atomization enthalpy at 298.15 K (kcal/mol): -1584.218634035
Atomization free energy at 298.15 K (kcal/mol): -1457.567865056