Molecule SMILES: O=COC1C2C3CN2C13
Rotational constants A, B, C (GHz): 6.90326, 0.88624, 0.8676
Dipole moment mu (Debye): 2.7107
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1309.8403
Zero-point vibrational energy (Hartree): 0.124115
Internal energy at 0 K (Hartree): -437.796334
Internal energy at 298.15 K (Hartree): -437.789023
Enthalpy at 298.15 K (Hartree): -437.788079
Free energy at 298.15 K (Hartree): -437.829293
Heat capacity at 298.15 K (cal/mol K): 27.022
Atomization energy at 0 K (kcal/mol): -1569.2569369481
Atomization energy at 298.15 K (kcal/mol): -1578.889827607
Atomization enthalpy at 298.15 K (kcal/mol): -1587.77974761
Atomization free energy at 298.15 K (kcal/mol): -1460.176419969