Molecule SMILES: NC(=O)C1(O)C2COC12
Rotational constants A, B, C (GHz): 2.75725, 1.60603, 1.18844
Dipole moment mu (Debye): 3.62
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1025.9622
Zero-point vibrational energy (Hartree): 0.123604
Internal energy at 0 K (Hartree): -474.993669
Internal energy at 298.15 K (Hartree): -474.98555
Enthalpy at 298.15 K (Hartree): -474.984606
Free energy at 298.15 K (Hartree): -475.026241
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1556.4105727001
Atomization energy at 298.15 K (kcal/mol): -1565.535808578
Atomization enthalpy at 298.15 K (kcal/mol): -1574.425728581
Atomization free energy at 298.15 K (kcal/mol): -1446.831186066