Molecule SMILES: O=CC1NC2C1OC2=O
Rotational constants A, B, C (GHz): 3.65418, 1.18637, 1.07711
Dipole moment mu (Debye): 4.6151
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1090.4875
Zero-point vibrational energy (Hartree): 0.100414
Internal energy at 0 K (Hartree): -473.80832
Internal energy at 298.15 K (Hartree): -473.800821
Enthalpy at 298.15 K (Hartree): -473.799877
Free energy at 298.15 K (Hartree): -473.841258
Heat capacity at 298.15 K (cal/mol K): 27.1
Atomization energy at 0 K (kcal/mol): -1440.445026973
Atomization energy at 298.15 K (kcal/mol): -1448.182212943
Atomization enthalpy at 298.15 K (kcal/mol): -1455.886140936
Atomization free energy at 298.15 K (kcal/mol): -1344.466270405