Molecule SMILES: O=C1NCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.54689, 1.82226, 1.24436
Dipole moment mu (Debye): 5.9795
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 963.9124
Zero-point vibrational energy (Hartree): 0.1019
Internal energy at 0 K (Hartree): -473.844751
Internal energy at 298.15 K (Hartree): -473.837452
Enthalpy at 298.15 K (Hartree): -473.836508
Free energy at 298.15 K (Hartree): -473.876885
Heat capacity at 298.15 K (cal/mol K): 27.101
Atomization energy at 0 K (kcal/mol): -1463.305807352
Atomization energy at 298.15 K (kcal/mol): -1471.168495122
Atomization enthalpy at 298.15 K (kcal/mol): -1478.872423115
Atomization free energy at 298.15 K (kcal/mol): -1366.822533548