Molecule SMILES: OC1C2NC(=O)C12O
Rotational constants A, B, C (GHz): 2.63807, 2.27123, 1.76984
Dipole moment mu (Debye): 4.496
Isotropic polarizability alpha (Bohr^3): 54.55
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 776.7617
Zero-point vibrational energy (Hartree): 0.094375
Internal energy at 0 K (Hartree): -435.705615
Internal energy at 298.15 K (Hartree): -435.69826
Enthalpy at 298.15 K (Hartree): -435.697316
Free energy at 298.15 K (Hartree): -435.736953
Heat capacity at 298.15 K (cal/mol K): 27.251
Atomization energy at 0 K (kcal/mol): -1279.8447660761
Atomization energy at 298.15 K (kcal/mol): -1286.783133089
Atomization enthalpy at 298.15 K (kcal/mol): -1293.894692586
Atomization free energy at 298.15 K (kcal/mol): -1191.989113513