Molecule SMILES: OC12CC1C(=N)OC2=O
Rotational constants A, B, C (GHz): 2.75656, 1.68892, 1.21236
Dipole moment mu (Debye): 1.6901
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 981.0987
Zero-point vibrational energy (Hartree): 0.100689
Internal energy at 0 K (Hartree): -473.856114
Internal energy at 298.15 K (Hartree): -473.848549
Enthalpy at 298.15 K (Hartree): -473.847605
Free energy at 298.15 K (Hartree): -473.888252
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1470.436192119
Atomization energy at 298.15 K (kcal/mol): -1478.1319624951
Atomization enthalpy at 298.15 K (kcal/mol): -1485.835890488
Atomization free energy at 298.15 K (kcal/mol): -1373.955428351