Molecule SMILES: N=C1OC2CC(=O)OC12
Rotational constants A, B, C (GHz): 3.4825, 1.39873, 1.18033
Dipole moment mu (Debye): 4.3058
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1010.6737
Zero-point vibrational energy (Hartree): 0.102151
Internal energy at 0 K (Hartree): -473.859473
Internal energy at 298.15 K (Hartree): -473.852605
Enthalpy at 298.15 K (Hartree): -473.851661
Free energy at 298.15 K (Hartree): -473.891361
Heat capacity at 298.15 K (cal/mol K): 25.861
Atomization energy at 0 K (kcal/mol): -1472.54399485
Atomization energy at 298.15 K (kcal/mol): -1480.677138999
Atomization enthalpy at 298.15 K (kcal/mol): -1488.381066992
Atomization free energy at 298.15 K (kcal/mol): -1375.9063538321