Molecule SMILES: OCC1C2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 3.60157, 1.25303, 1.05521
Dipole moment mu (Debye): 5.4649
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1114.1258
Zero-point vibrational energy (Hartree): 0.124167
Internal energy at 0 K (Hartree): -437.82922
Internal energy at 298.15 K (Hartree): -437.821594
Enthalpy at 298.15 K (Hartree): -437.82065
Free energy at 298.15 K (Hartree): -437.861639
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1589.8931979221
Atomization energy at 298.15 K (kcal/mol): -1599.3284232461
Atomization enthalpy at 298.15 K (kcal/mol): -1608.218343249
Atomization free energy at 298.15 K (kcal/mol): -1480.4738260831