Molecule SMILES: COC1OC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.43481, 1.551, 1.00815
Dipole moment mu (Debye): 2.8646
Isotropic polarizability alpha (Bohr^3): 60.7
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1121.2176
Zero-point vibrational energy (Hartree): 0.100409
Internal energy at 0 K (Hartree): -511.007097
Internal energy at 298.15 K (Hartree): -510.999081
Enthalpy at 298.15 K (Hartree): -510.998137
Free energy at 298.15 K (Hartree): -511.040543
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1428.5035307031
Atomization energy at 298.15 K (kcal/mol): -1435.915667011
Atomization enthalpy at 298.15 K (kcal/mol): -1443.619595004
Atomization free energy at 298.15 K (kcal/mol): -1332.587525035