Molecule SMILES: NC(=O)C12COC1C2O
Rotational constants A, B, C (GHz): 2.87231, 1.32082, 1.13392
Dipole moment mu (Debye): 3.2877
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1094.1676
Zero-point vibrational energy (Hartree): 0.123702
Internal energy at 0 K (Hartree): -475.000698
Internal energy at 298.15 K (Hartree): -474.992246
Enthalpy at 298.15 K (Hartree): -474.991302
Free energy at 298.15 K (Hartree): -475.033983
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1560.8213334611
Atomization energy at 298.15 K (kcal/mol): -1569.7376088421
Atomization enthalpy at 298.15 K (kcal/mol): -1578.627528845
Atomization free energy at 298.15 K (kcal/mol): -1451.689360744